# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_t_sq
_database_code_depnum_ccdc_archive 'CCDC 1887512'
loop_
_audit_author_name
_audit_author_address
'Qingqing Shao'
;Nanchang University
China
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2018-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N2 O4, 0.33(C3 H7), 0.15(O)'
_chemical_formula_sum            'C45 H38.33 N2 O4.15'
_chemical_formula_weight         673.51
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.621(4)
_cell_length_b                   12.212(5)
_cell_length_c                   15.963(7)
_cell_angle_alpha                91.512(6)
_cell_angle_beta                 93.210(6)
_cell_angle_gamma                109.177(6)
_cell_volume                     1950.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             711
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14456
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3282
_reflns_number_total             6828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.56A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      0.972
_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)+(0.1632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46 = C46-C47
 1.5 with sigma of 0.02
 C47_$1-C47
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C45, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C46(0.33333) H46A(0.33333) H46B(0.33333) C47(0.33333)
 H47A(0.33333) H47B(0.33333) C45(0.33333) H45A(0.33333) H45B(0.33333)
 H45C(0.33333) O5(0.15)
 Fixed X: O5(-0.839299)
 Fixed Y: O5(0.593101)
 Fixed Z: O5(0.584599)
6.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B)
6.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C28(H28A,H28B,H28C), C44(H44A,H44B,
 H44C)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C26(H26), C3(H3), C23(H23), C5(H5), C33(H33), C6(H6), C1(H1A),
 C22(H22), C2(H2), C20(H20), C42(H42), C39(H39), C40(H40), C41(H41), C12(H12),
 C8(H8), C19(H19), C11(H11), C16(H16), C18(H18), C9(H9), C10(H10), C17(H17)
6.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.1055(3) 0.8299(3) 0.14060(19) 0.0684(8) Uani 1 1 d . . . . .
N1 N -0.0261(3) 0.7958(3) 0.3320(2) 0.0570(9) Uani 1 1 d . . . . .
H1 H -0.024758 0.813417 0.384605 0.068 Uiso 1 1 calc R . . . .
C25 C -0.2562(4) 0.6769(3) 0.3471(2) 0.0495(9) Uani 1 1 d . . . . .
O4 O 0.2538(3) 0.9380(3) 0.4111(2) 0.0826(10) Uani 1 1 d . . . . .
O2 O -0.3606(3) 0.6670(3) 0.47257(18) 0.0795(9) Uani 1 1 d . . . . .
C24 C -0.1478(4) 0.7198(3) 0.2966(2) 0.0508(10) Uani 1 1 d . . . . .
O1 O -0.1473(3) 0.7768(3) 0.47471(19) 0.0886(10) Uani 1 1 d . . . . .
C4 C -0.6428(4) 0.3000(3) 0.0964(2) 0.0523(10) Uani 1 1 d . . . . .
C29 C 0.0883(4) 0.8451(3) 0.2961(3) 0.0533(10) Uani 1 1 d . . . . .
C31 C 0.2774(4) 0.9091(3) 0.2559(3) 0.0531(10) Uani 1 1 d . . . . .
C26 C -0.3742(4) 0.5964(3) 0.3106(2) 0.0546(10) Uani 1 1 d . . . . .
H26 H -0.446223 0.568040 0.343624 0.065 Uiso 1 1 calc R . . . .
C21 C -0.3883(4) 0.5570(3) 0.2271(2) 0.0530(10) Uani 1 1 d . . . . .
N2 N 0.6274(3) 0.9736(3) 0.1928(2) 0.0661(10) Uani 1 1 d . . . . .
C30 C 0.2171(4) 0.9062(3) 0.3370(3) 0.0583(11) Uani 1 1 d . . . . .
C13 C -0.5160(4) 0.3794(3) 0.1409(2) 0.0535(10) Uani 1 1 d . . . . .
C35 C 0.5899(4) 0.9935(3) 0.3336(2) 0.0551(10) Uani 1 1 d . . . . .
C3 C -0.6796(4) 0.1815(3) 0.1029(3) 0.0585(11) Uani 1 1 d . . . . .
H3 H -0.623667 0.149991 0.133380 0.070 Uiso 1 1 calc R . . . .
C27 C -0.2459(4) 0.7121(4) 0.4362(3) 0.0618(11) Uani 1 1 d . . . . .
C32 C 0.1450(4) 0.8566(3) 0.2149(3) 0.0536(10) Uani 1 1 d . . . . .
C23 C -0.1624(4) 0.6854(4) 0.2126(3) 0.0651(12) Uani 1 1 d . . . . .
H23 H -0.092491 0.716643 0.178367 0.078 Uiso 1 1 calc R . . . .
C14 C -0.5132(4) 0.4695(3) 0.1916(2) 0.0522(10) Uani 1 1 d . . . . .
C43 C 0.7545(4) 1.0096(3) 0.2375(3) 0.0590(11) Uani 1 1 d . . . . .
C5 C -0.7268(4) 0.3437(4) 0.0495(2) 0.0587(11) Uani 1 1 d . . . . .
H5 H -0.703309 0.423440 0.044233 0.070 Uiso 1 1 calc R . . . .
C15 C -0.6389(4) 0.4861(3) 0.2146(2) 0.0563(10) Uani 1 1 d . . . . .
C38 C 0.7366(4) 1.0230(3) 0.3212(3) 0.0553(10) Uani 1 1 d . . . . .
C33 C 0.3944(4) 0.9307(3) 0.2159(3) 0.0592(11) Uani 1 1 d . . . . .
H33 H 0.380994 0.920491 0.157707 0.071 Uiso 1 1 calc R . . . .
C6 C -0.8450(4) 0.2715(4) 0.0104(3) 0.0651(12) Uani 1 1 d . . . . .
H6 H -0.900149 0.302376 -0.021319 0.078 Uiso 1 1 calc R . . . .
C34 C 0.5281(4) 0.9646(3) 0.2446(2) 0.0553(10) Uani 1 1 d . . . . .
C1 C -0.8805(4) 0.1550(4) 0.0184(3) 0.0692(12) Uani 1 1 d . . . . .
H1A H -0.960490 0.105765 -0.007442 0.083 Uiso 1 1 calc R . . . .
C22 C -0.2791(4) 0.6055(4) 0.1792(3) 0.0658(12) Uani 1 1 d . . . . .
H22 H -0.285984 0.582752 0.122595 0.079 Uiso 1 1 calc R . . . .
C2 C -0.7974(4) 0.1101(4) 0.0651(3) 0.0675(12) Uani 1 1 d . . . . .
H2 H -0.821782 0.030400 0.070775 0.081 Uiso 1 1 calc R . . . .
C20 C -0.7412(4) 0.3981(4) 0.2467(3) 0.0621(11) Uani 1 1 d . . . . .
H20 H -0.728459 0.327687 0.256767 0.074 Uiso 1 1 calc R . . . .
C37 C 0.5592(4) 1.0960(4) 0.3743(3) 0.0769(13) Uani 1 1 d . . . . .
H37A H 0.465109 1.074435 0.381260 0.115 Uiso 1 1 calc R . . . .
H37B H 0.607655 1.116928 0.428118 0.115 Uiso 1 1 calc R . . . .
H37C H 0.585588 1.161020 0.338934 0.115 Uiso 1 1 calc R . . . .
C42 C 0.8795(4) 1.0315(4) 0.2072(3) 0.0697(12) Uani 1 1 d . . . . .
H42 H 0.890262 1.021295 0.150467 0.084 Uiso 1 1 calc R . . . .
C39 C 0.8452(4) 1.0587(4) 0.3778(3) 0.0691(12) Uani 1 1 d . . . . .
H39 H 0.834562 1.067351 0.434777 0.083 Uiso 1 1 calc R . . . .
C7 C -0.3958(4) 0.3457(4) 0.1262(3) 0.0640(12) Uani 1 1 d . . . . .
C40 C 0.9707(4) 1.0815(4) 0.3490(3) 0.0743(13) Uani 1 1 d . . . . .
H40 H 1.045220 1.105512 0.387014 0.089 Uiso 1 1 calc R . . . .
C41 C 0.9874(4) 1.0693(4) 0.2655(3) 0.0727(13) Uani 1 1 d . . . . .
H41 H 1.073311 1.086836 0.247523 0.087 Uiso 1 1 calc R . . . .
C36 C 0.5397(5) 0.8874(4) 0.3886(3) 0.0788(13) Uani 1 1 d . . . . .
H36A H 0.446082 0.870559 0.395506 0.118 Uiso 1 1 calc R . . . .
H36B H 0.553762 0.821486 0.361868 0.118 Uiso 1 1 calc R . . . .
H36C H 0.588039 0.904432 0.442649 0.118 Uiso 1 1 calc R . . . .
C12 C -0.3189(4) 0.3268(4) 0.1935(3) 0.0800(14) Uani 1 1 d . . . . .
H12 H -0.340292 0.337454 0.248164 0.096 Uiso 1 1 calc R . . . .
C8 C -0.3635(5) 0.3289(4) 0.0450(4) 0.0879(15) Uani 1 1 d . . . . .
H8 H -0.416239 0.339341 -0.000534 0.105 Uiso 1 1 calc R . . . .
C19 C -0.8584(5) 0.4109(5) 0.2637(3) 0.0875(15) Uani 1 1 d . . . . .
H19 H -0.923905 0.350359 0.286249 0.105 Uiso 1 1 calc R . . . .
C28 C -0.3576(6) 0.6972(6) 0.5612(3) 0.115(2) Uani 1 1 d . . . . .
H28A H -0.444358 0.660650 0.581299 0.172 Uiso 1 1 calc R . . . .
H28B H -0.293181 0.670972 0.591606 0.172 Uiso 1 1 calc R . . . .
H28C H -0.333378 0.779866 0.569359 0.172 Uiso 1 1 calc R . . . .
C44 C 0.6113(5) 0.9567(6) 0.1029(3) 0.122(2) Uani 1 1 d . . . . .
H44A H 0.696743 0.968036 0.081007 0.184 Uiso 1 1 calc R . . . .
H44B H 0.552935 0.879291 0.087951 0.184 Uiso 1 1 calc R . . . .
H44C H 0.573293 1.011558 0.079755 0.184 Uiso 1 1 calc R . . . .
C11 C -0.2104(5) 0.2920(5) 0.1794(5) 0.111(2) Uani 1 1 d . . . . .
H11 H -0.159771 0.277079 0.224380 0.134 Uiso 1 1 calc R . . . .
C16 C -0.6604(5) 0.5897(4) 0.2036(4) 0.0915(16) Uani 1 1 d . . . . .
H16 H -0.592442 0.652941 0.185864 0.110 Uiso 1 1 calc R . . . .
C18 C -0.8817(6) 0.5105(6) 0.2483(5) 0.122(2) Uani 1 1 d . . . . .
H18 H -0.964243 0.517796 0.257867 0.147 Uiso 1 1 calc R . . . .
C9 C -0.2531(7) 0.2965(6) 0.0319(5) 0.123(2) Uani 1 1 d . . . . .
H9 H -0.230652 0.286239 -0.022574 0.148 Uiso 1 1 calc R . . . .
C10 C -0.1775(7) 0.2795(6) 0.0979(7) 0.138(3) Uani 1 1 d . . . . .
H10 H -0.102210 0.259234 0.088443 0.166 Uiso 1 1 calc R . . . .
C17 C -0.7837(7) 0.6004(5) 0.2189(5) 0.123(2) Uani 1 1 d . . . . .
H17 H -0.799035 0.669797 0.208777 0.148 Uiso 1 1 calc R . . . .
C46 C -0.8318(17) 0.6311(14) 0.4915(13) 0.118(5) Uani 0.3333 1 d D U P A 1
H46A H -0.863353 0.664220 0.443515 0.142 Uiso 0.3333 1 calc R . P A 1
H46B H -0.819620 0.683575 0.540278 0.142 Uiso 0.3333 1 calc R . P A 1
C47 C -0.9300(9) 0.5130(18) 0.5071(16) 0.153(7) Uani 0.3333 1 d D U P A 1
H47A H -0.906005 0.456783 0.473210 0.184 Uiso 0.3333 1 calc R . P A 1
H47B H -0.913601 0.497841 0.565318 0.184 Uiso 0.3333 1 calc R . P A 1
C45 C -0.7122(15) 0.6125(11) 0.4762(12) 0.099(5) Uani 0.3333 1 d D U P A 1
H45A H -0.731213 0.539388 0.445696 0.148 Uiso 0.3333 1 calc GR . P A 1
H45B H -0.663752 0.611543 0.528574 0.148 Uiso 0.3333 1 calc GR . P A 1
H45C H -0.659419 0.673722 0.443586 0.148 Uiso 0.3333 1 calc GR . P A 1
O5 O -0.839299 0.593101 0.584599 0.117(8) Uani 0.15 1 d . U P B 2


_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
O3 C32 1.234(5) . ?
N1 C24 1.398(4) . ?
N1 C29 1.335(5) . ?
C25 C24 1.406(5) . ?
C25 C26 1.399(5) . ?
C25 C27 1.462(6) . ?
O4 C30 1.235(5) . ?
O2 C27 1.334(5) . ?
O2 C28 1.448(6) . ?
C24 C23 1.379(5) . ?
O1 C27 1.208(5) . ?
C4 C13 1.503(5) . ?
C4 C3 1.378(5) . ?
C4 C5 1.378(5) . ?
C29 C30 1.434(5) . ?
C29 C32 1.451(6) . ?
C31 C30 1.472(6) . ?
C31 C32 1.449(5) . ?
C31 C33 1.380(5) . ?
C26 C21 1.387(5) . ?
C21 C14 1.475(5) . ?
C21 C22 1.397(5) . ?
N2 C43 1.418(5) . ?
N2 C34 1.355(5) . ?
N2 C44 1.436(6) . ?
C13 C14 1.340(5) . ?
C13 C7 1.493(6) . ?
C35 C38 1.506(5) . ?
C35 C34 1.513(6) . ?
C35 C37 1.531(6) . ?
C35 C36 1.547(6) . ?
C3 C2 1.365(5) . ?
C23 C22 1.370(5) . ?
C14 C15 1.479(5) . ?
C43 C38 1.374(5) . ?
C43 C42 1.383(6) . ?
C5 C6 1.378(5) . ?
C15 C20 1.386(5) . ?
C15 C16 1.371(6) . ?
C38 C39 1.368(5) . ?
C33 C34 1.389(5) . ?
C6 C1 1.358(6) . ?
C1 C2 1.379(6) . ?
C20 C19 1.346(6) . ?
C42 C41 1.379(6) . ?
C39 C40 1.377(6) . ?
C7 C12 1.384(6) . ?
C7 C8 1.386(6) . ?
C40 C41 1.365(6) . ?
C12 C11 1.380(7) . ?
C8 C9 1.380(8) . ?
C19 C18 1.344(8) . ?
C11 C10 1.384(10) . ?
C16 C17 1.393(8) . ?
C18 C17 1.357(8) . ?
C9 C10 1.351(10) . ?
C46 C47 1.513(16) . ?
C46 C45 1.395(15) . ?
C47 C47 1.417(18) 2_366 ?

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
C29 N1 C24 129.5(3) . . ?
C24 C25 C27 121.5(3) . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 C27 120.2(4) . . ?
C27 O2 C28 115.9(4) . . ?
N1 C24 C25 119.8(3) . . ?
C23 C24 N1 120.6(3) . . ?
C23 C24 C25 119.6(3) . . ?
C3 C4 C13 120.7(4) . . ?
C5 C4 C13 121.0(3) . . ?
C5 C4 C3 118.2(4) . . ?
N1 C29 C30 127.6(4) . . ?
N1 C29 C32 141.4(4) . . ?
C30 C29 C32 90.8(3) . . ?
C32 C31 C30 89.3(3) . . ?
C33 C31 C30 146.1(4) . . ?
C33 C31 C32 124.2(4) . . ?
C21 C26 C25 122.8(4) . . ?
C26 C21 C14 121.1(3) . . ?
C26 C21 C22 116.5(3) . . ?
C22 C21 C14 122.4(4) . . ?
C43 N2 C44 122.5(3) . . ?
C34 N2 C43 111.6(3) . . ?
C34 N2 C44 125.8(4) . . ?
O4 C30 C29 132.2(4) . . ?
O4 C30 C31 138.2(4) . . ?
C29 C30 C31 89.6(3) . . ?
C14 C13 C4 122.5(4) . . ?
C14 C13 C7 123.6(3) . . ?
C7 C13 C4 113.9(3) . . ?
C38 C35 C34 102.2(3) . . ?
C38 C35 C37 111.6(3) . . ?
C38 C35 C36 111.2(3) . . ?
C34 C35 C37 112.0(3) . . ?
C34 C35 C36 110.8(3) . . ?
C37 C35 C36 108.9(4) . . ?
C2 C3 C4 120.5(4) . . ?
O2 C27 C25 112.8(4) . . ?
O1 C27 C25 125.6(4) . . ?
O1 C27 O2 121.5(4) . . ?
O3 C32 C29 137.8(4) . . ?
O3 C32 C31 132.2(4) . . ?
C31 C32 C29 89.9(3) . . ?
C22 C23 C24 120.4(4) . . ?
C21 C14 C15 116.3(3) . . ?
C13 C14 C21 123.2(4) . . ?
C13 C14 C15 120.5(3) . . ?
C38 C43 N2 108.3(3) . . ?
C38 C43 C42 122.5(4) . . ?
C42 C43 N2 129.2(4) . . ?
C4 C5 C6 121.3(4) . . ?
C20 C15 C14 122.1(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 C20 116.8(4) . . ?
C43 C38 C35 109.6(3) . . ?
C39 C38 C35 130.8(4) . . ?
C39 C38 C43 119.6(4) . . ?
C31 C33 C34 133.1(4) . . ?
C1 C6 C5 119.7(4) . . ?
N2 C34 C35 108.2(3) . . ?
N2 C34 C33 122.6(4) . . ?
C33 C34 C35 129.2(4) . . ?
C6 C1 C2 119.6(4) . . ?
C23 C22 C21 122.4(4) . . ?
C3 C2 C1 120.7(4) . . ?
C19 C20 C15 122.3(5) . . ?
C41 C42 C43 116.6(4) . . ?
C38 C39 C40 118.8(4) . . ?
C12 C7 C13 120.1(4) . . ?
C12 C7 C8 119.6(4) . . ?
C8 C7 C13 120.2(4) . . ?
C41 C40 C39 121.0(4) . . ?
C40 C41 C42 121.4(4) . . ?
C11 C12 C7 119.9(6) . . ?
C9 C8 C7 119.9(6) . . ?
C18 C19 C20 120.6(5) . . ?
C12 C11 C10 119.5(6) . . ?
C15 C16 C17 120.1(5) . . ?
C19 C18 C17 119.4(5) . . ?
C10 C9 C8 120.2(7) . . ?
C9 C10 C11 120.9(6) . . ?
C18 C17 C16 120.6(6) . . ?
C45 C46 C47 105.8(13) . . ?
C47 C47 C46 122(2) 2_366 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C24 C23 C22 176.0(4) . . . . ?
N1 C29 C30 O4 -7.7(7) . . . . ?
N1 C29 C30 C31 171.2(4) . . . . ?
N1 C29 C32 O3 6.4(9) . . . . ?
N1 C29 C32 C31 -170.1(5) . . . . ?
C25 C24 C23 C22 -3.3(6) . . . . ?
C25 C26 C21 C14 178.3(4) . . . . ?
C25 C26 C21 C22 -2.4(6) . . . . ?
C24 N1 C29 C30 -168.1(4) . . . . ?
C24 N1 C29 C32 5.4(8) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C24 C25 C27 O2 176.9(3) . . . . ?
C24 C25 C27 O1 -1.6(6) . . . . ?
C24 C23 C22 C21 1.0(7) . . . . ?
C4 C13 C14 C21 -171.9(3) . . . . ?
C4 C13 C14 C15 7.8(6) . . . . ?
C4 C13 C7 C12 -124.1(4) . . . . ?
C4 C13 C7 C8 53.4(5) . . . . ?
C4 C3 C2 C1 1.1(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C29 N1 C24 C25 179.2(4) . . . . ?
C29 N1 C24 C23 -0.1(6) . . . . ?
C31 C33 C34 N2 175.7(4) . . . . ?
C31 C33 C34 C35 -2.4(7) . . . . ?
C26 C25 C24 N1 -176.7(3) . . . . ?
C26 C25 C24 C23 2.6(5) . . . . ?
C26 C25 C27 O2 -5.0(5) . . . . ?
C26 C25 C27 O1 176.6(4) . . . . ?
C26 C21 C14 C13 -136.7(4) . . . . ?
C26 C21 C14 C15 43.6(5) . . . . ?
C26 C21 C22 C23 1.8(6) . . . . ?
C21 C14 C15 C20 -128.7(4) . . . . ?
C21 C14 C15 C16 52.5(5) . . . . ?
N2 C43 C38 C35 0.5(4) . . . . ?
N2 C43 C38 C39 -179.4(4) . . . . ?
N2 C43 C42 C41 178.0(4) . . . . ?
C30 C29 C32 O3 -178.8(5) . . . . ?
C30 C29 C32 C31 4.8(3) . . . . ?
C30 C31 C32 O3 178.6(4) . . . . ?
C30 C31 C32 C29 -4.7(3) . . . . ?
C30 C31 C33 C34 0.6(10) . . . . ?
C13 C4 C3 C2 177.4(4) . . . . ?
C13 C4 C5 C6 -178.3(4) . . . . ?
C13 C14 C15 C20 51.6(6) . . . . ?
C13 C14 C15 C16 -127.2(5) . . . . ?
C13 C7 C12 C11 177.9(4) . . . . ?
C13 C7 C8 C9 -179.3(5) . . . . ?
C35 C38 C39 C40 -179.2(4) . . . . ?
C3 C4 C13 C14 -127.3(4) . . . . ?
C3 C4 C13 C7 50.3(5) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C27 C25 C24 N1 1.5(5) . . . . ?
C27 C25 C24 C23 -179.2(4) . . . . ?
C27 C25 C26 C21 -177.9(4) . . . . ?
C32 C29 C30 O4 176.4(5) . . . . ?
C32 C29 C30 C31 -4.7(3) . . . . ?
C32 C31 C30 O4 -176.5(5) . . . . ?
C32 C31 C30 C29 4.7(3) . . . . ?
C32 C31 C33 C34 -169.8(4) . . . . ?
C14 C21 C22 C23 -179.0(4) . . . . ?
C14 C13 C7 C12 53.5(6) . . . . ?
C14 C13 C7 C8 -129.0(5) . . . . ?
C14 C15 C20 C19 -176.6(4) . . . . ?
C14 C15 C16 C17 174.5(5) . . . . ?
C43 N2 C34 C35 -1.6(4) . . . . ?
C43 N2 C34 C33 -180.0(4) . . . . ?
C43 C38 C39 C40 0.7(6) . . . . ?
C43 C42 C41 C40 1.6(7) . . . . ?
C5 C4 C13 C14 51.3(5) . . . . ?
C5 C4 C13 C7 -131.1(4) . . . . ?
C5 C4 C3 C2 -1.2(6) . . . . ?
C5 C6 C1 C2 -0.5(6) . . . . ?
C15 C20 C19 C18 1.3(8) . . . . ?
C15 C16 C17 C18 3.0(10) . . . . ?
C38 C35 C34 N2 1.8(4) . . . . ?
C38 C35 C34 C33 -180.0(4) . . . . ?
C38 C43 C42 C41 -0.7(6) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C33 C31 C30 O4 11.4(10) . . . . ?
C33 C31 C30 C29 -167.4(6) . . . . ?
C33 C31 C32 O3 -6.7(7) . . . . ?
C33 C31 C32 C29 170.0(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C34 N2 C43 C38 0.7(5) . . . . ?
C34 N2 C43 C42 -178.1(4) . . . . ?
C34 C35 C38 C43 -1.4(4) . . . . ?
C34 C35 C38 C39 178.5(4) . . . . ?
C22 C21 C14 C13 44.0(6) . . . . ?
C22 C21 C14 C15 -135.6(4) . . . . ?
C20 C15 C16 C17 -4.3(7) . . . . ?
C20 C19 C18 C17 -2.9(10) . . . . ?
C37 C35 C38 C43 -121.3(4) . . . . ?
C37 C35 C38 C39 58.6(6) . . . . ?
C37 C35 C34 N2 121.4(4) . . . . ?
C37 C35 C34 C33 -60.4(5) . . . . ?
C42 C43 C38 C35 179.5(4) . . . . ?
C42 C43 C38 C39 -0.4(6) . . . . ?
C39 C40 C41 C42 -1.4(7) . . . . ?
C7 C13 C14 C21 10.8(6) . . . . ?
C7 C13 C14 C15 -169.6(4) . . . . ?
C7 C12 C11 C10 1.8(8) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C36 C35 C38 C43 116.9(4) . . . . ?
C36 C35 C38 C39 -63.2(6) . . . . ?
C36 C35 C34 N2 -116.8(4) . . . . ?
C36 C35 C34 C33 61.5(5) . . . . ?
C12 C7 C8 C9 -1.8(7) . . . . ?
C12 C11 C10 C9 -2.6(11) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C19 C18 C17 C16 0.7(11) . . . . ?
C28 O2 C27 C25 179.4(4) . . . . ?
C28 O2 C27 O1 -2.1(6) . . . . ?
C44 N2 C43 C38 177.1(5) . . . . ?
C44 N2 C43 C42 -1.7(7) . . . . ?
C44 N2 C34 C35 -177.9(5) . . . . ?
C44 N2 C34 C33 3.7(7) . . . . ?
C16 C15 C20 C19 2.3(7) . . . . ?
C45 C46 C47 C47 -155(3) . . . 2_366 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1950732'
loop_
_audit_author_name
_audit_author_address
'Qingqing Shao'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N2 O4 '
_chemical_formula_sum            'C32 H28 N2 O4'
_chemical_formula_weight         504.56

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6852(14)
_cell_length_b                   12.902(2)
_cell_length_c                   13.238(2)
_cell_angle_alpha                94.434(2)
_cell_angle_beta                 92.097(2)
_cell_angle_gamma                101.766(2)
_cell_volume                     1279.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1997
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.47
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9068
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4430
_reflns_number_gt                2118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.0956(3) 0.98934(18) 0.88160(16) 0.0695(7) Uani 1 1 d . . .
N2 N -0.0868(3) 0.84208(19) 0.74687(17) 0.0516(7) Uani 1 1 d . . .
H2 H -0.0331 0.8607 0.8056 0.062 Uiso 1 1 calc R . .
O3 O 0.1358(3) 1.15791(16) 0.84710(15) 0.0574(6) Uani 1 1 d . . .
O2 O -0.0745(3) 0.65944(16) 0.87954(15) 0.0636(7) Uani 1 1 d . . .
N1 N -0.4204(3) 0.28644(19) 0.71517(16) 0.0467(7) Uani 1 1 d . . .
O1 O -0.2734(3) 0.65824(17) 0.55410(16) 0.0737(8) Uani 1 1 d . . .
C19 C -0.3063(4) 0.4691(2) 0.6906(2) 0.0463(8) Uani 1 1 d . . .
H19 H -0.3614 0.4527 0.6260 0.056 Uiso 1 1 calc R . .
C23 C -0.4014(4) 0.2099(2) 0.7823(2) 0.0421(8) Uani 1 1 d . . .
C17 C -0.2241(4) 0.6586(2) 0.6426(2) 0.0538(9) Uani 1 1 d . . .
C9 C -0.1426(4) 1.0960(3) 0.5746(2) 0.0524(9) Uani 1 1 d . . .
C11 C -0.0256(4) 1.0308(2) 0.7257(2) 0.0449(8) Uani 1 1 d . . .
C12 C -0.1049(4) 0.9254(2) 0.6895(2) 0.0468(8) Uani 1 1 d . . .
C18 C -0.2254(4) 0.5749(2) 0.7116(2) 0.0453(8) Uani 1 1 d . . .
C22 C -0.2932(4) 0.2593(2) 0.8646(2) 0.0427(8) Uani 1 1 d . . .
C21 C -0.2383(4) 0.3760(2) 0.8526(2) 0.0413(8) Uani 1 1 d . . .
C16 C -0.1407(4) 0.7373(2) 0.7243(2) 0.0467(8) Uani 1 1 d . . .
C13 C -0.2032(4) 0.9076(3) 0.5979(2) 0.0600(10) Uani 1 1 d . . .
H13 H -0.2576 0.8385 0.5739 0.072 Uiso 1 1 calc R . .
C20 C -0.3203(4) 0.3837(2) 0.7481(2) 0.0409(8) Uani 1 1 d . . .
C8 C -0.1599(4) 1.1848(3) 0.5170(2) 0.0614(9) Uani 1 1 d . . .
H8 H -0.1038 1.2517 0.5463 0.074 Uiso 1 1 calc R . .
C25 C -0.4283(4) 0.0452(3) 0.8501(2) 0.0608(9) Uani 1 1 d . . .
H25 H -0.4728 -0.0278 0.8460 0.073 Uiso 1 1 calc R . .
C24 C -0.4718(4) 0.1022(2) 0.7734(2) 0.0554(9) Uani 1 1 d . . .
H24 H -0.5456 0.0696 0.7177 0.066 Uiso 1 1 calc R . .
C10 C -0.0475(4) 1.1124(2) 0.6667(2) 0.0506(8) Uani 1 1 d . . .
H10 H 0.0050 1.1818 0.6907 0.061 Uiso 1 1 calc R . .
C15 C -0.1329(4) 0.6558(2) 0.7913(2) 0.0487(8) Uani 1 1 d . . .
C28 C -0.5397(4) 0.2628(3) 0.6246(2) 0.0635(10) Uani 1 1 d . . .
H28A H -0.5799 0.3258 0.6090 0.095 Uiso 1 1 calc R . .
H28B H -0.6402 0.2082 0.6363 0.095 Uiso 1 1 calc R . .
H28C H -0.4775 0.2389 0.5687 0.095 Uiso 1 1 calc R . .
C30 C -0.3232(4) 0.4396(2) 0.9330(2) 0.0589(9) Uani 1 1 d . . .
H30A H -0.4502 0.4161 0.9270 0.088 Uiso 1 1 calc R . .
H30B H -0.2923 0.5138 0.9228 0.088 Uiso 1 1 calc R . .
H30C H -0.2800 0.4285 0.9995 0.088 Uiso 1 1 calc R . .
C32 C 0.0733(4) 1.0551(3) 0.8251(2) 0.0487(8) Uani 1 1 d . . .
C27 C -0.2527(4) 0.2005(2) 0.9416(2) 0.0530(9) Uani 1 1 d . . .
H27 H -0.1810 0.2329 0.9981 0.064 Uiso 1 1 calc R . .
C29 C -0.0357(4) 0.4124(2) 0.8585(2) 0.0554(9) Uani 1 1 d . . .
H29A H 0.0116 0.3976 0.9227 0.083 Uiso 1 1 calc R . .
H29B H -0.0048 0.4874 0.8518 0.083 Uiso 1 1 calc R . .
H29C H 0.0132 0.3750 0.8047 0.083 Uiso 1 1 calc R . .
C26 C -0.3208(4) 0.0926(3) 0.9328(3) 0.0610(10) Uani 1 1 d . . .
H26 H -0.2936 0.0515 0.9835 0.073 Uiso 1 1 calc R . .
C6 C -0.2679(5) 1.2718(3) 0.3721(2) 0.0596(9) Uani 1 1 d . . .
C7 C -0.2445(5) 1.1826(3) 0.4291(2) 0.0666(10) Uani 1 1 d . . .
H7 H -0.2966 1.1154 0.3989 0.080 Uiso 1 1 calc R . .
C14 C -0.2217(5) 0.9899(3) 0.5421(2) 0.0660(10) Uani 1 1 d . . .
H14 H -0.2886 0.9753 0.4808 0.079 Uiso 1 1 calc R . .
C3 C -0.3213(5) 1.4361(4) 0.2598(3) 0.0853(13) Uani 1 1 d . . .
H3 H -0.3394 1.4912 0.2220 0.102 Uiso 1 1 calc R . .
C5 C -0.2132(5) 1.3764(3) 0.4106(3) 0.0694(11) Uani 1 1 d . . .
H5 H -0.1576 1.3919 0.4751 0.083 Uiso 1 1 calc R . .
C4 C -0.2399(5) 1.4583(3) 0.3549(3) 0.0808(12) Uani 1 1 d . . .
H4 H -0.2027 1.5284 0.3818 0.097 Uiso 1 1 calc R . .
C1 C -0.3496(5) 1.2530(3) 0.2765(3) 0.0845(12) Uani 1 1 d . . .
H1 H -0.3883 1.1831 0.2491 0.101 Uiso 1 1 calc R . .
C31 C 0.2244(5) 1.1883(3) 0.9467(2) 0.0704(11) Uani 1 1 d . . .
H31A H 0.1497 1.1562 0.9971 0.106 Uiso 1 1 calc R . .
H31B H 0.2472 1.2642 0.9597 0.106 Uiso 1 1 calc R . .
H31C H 0.3350 1.1647 0.9491 0.106 Uiso 1 1 calc R . .
C2 C -0.3758(6) 1.3335(4) 0.2205(3) 0.0908(14) Uani 1 1 d . . .
H2A H -0.4307 1.3183 0.1558 0.109 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C32 1.206(3) . ?
N2 C16 1.338(4) . ?
N2 C12 1.390(3) . ?
O3 C32 1.321(3) . ?
O3 C31 1.449(3) . ?
O2 C15 1.230(3) . ?
N1 C20 1.361(3) . ?
N1 C23 1.403(3) . ?
N1 C28 1.456(3) . ?
O1 C17 1.218(3) . ?
C19 C20 1.376(4) . ?
C19 C18 1.381(4) . ?
C23 C22 1.377(4) . ?
C23 C24 1.380(4) . ?
C17 C16 1.458(4) . ?
C17 C18 1.465(4) . ?
C9 C10 1.377(4) . ?
C9 C14 1.407(4) . ?
C9 C8 1.449(4) . ?
C11 C10 1.391(4) . ?
C11 C12 1.411(4) . ?
C11 C32 1.475(4) . ?
C12 C13 1.384(4) . ?
C18 C15 1.478(4) . ?
C22 C27 1.380(4) . ?
C22 C21 1.501(4) . ?
C21 C20 1.518(4) . ?
C21 C29 1.529(4) . ?
C21 C30 1.538(4) . ?
C16 C15 1.435(4) . ?
C13 C14 1.367(4) . ?
C8 C7 1.308(4) . ?
C25 C24 1.370(4) . ?
C25 C26 1.370(4) . ?
C27 C26 1.377(4) . ?
C6 C1 1.373(4) . ?
C6 C5 1.380(5) . ?
C6 C7 1.462(4) . ?
C3 C2 1.360(6) . ?
C3 C4 1.368(5) . ?
C5 C4 1.378(5) . ?
C1 C2 1.365(5) . ?

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
C16 N2 C12 129.6(3) . . ?
C32 O3 C31 115.8(2) . . ?
C20 N1 C23 111.5(2) . . ?
C20 N1 C28 125.6(2) . . ?
C23 N1 C28 122.8(2) . . ?
C20 C19 C18 131.6(3) . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 N1 108.6(3) . . ?
C24 C23 N1 129.3(3) . . ?
O1 C17 C16 137.1(3) . . ?
O1 C17 C18 133.5(3) . . ?
C16 C17 C18 89.3(2) . . ?
C10 C9 C14 116.2(3) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 123.2(3) . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 C32 120.4(3) . . ?
C12 C11 C32 121.1(3) . . ?
C13 C12 N2 121.2(3) . . ?
C13 C12 C11 118.8(3) . . ?
N2 C12 C11 120.0(3) . . ?
C19 C18 C17 125.7(3) . . ?
C19 C18 C15 144.6(3) . . ?
C17 C18 C15 89.4(2) . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 C21 109.7(2) . . ?
C27 C22 C21 130.5(3) . . ?
C22 C21 C20 101.8(2) . . ?
C22 C21 C29 111.4(2) . . ?
C20 C21 C29 112.4(2) . . ?
C22 C21 C30 109.9(2) . . ?
C20 C21 C30 109.8(2) . . ?
C29 C21 C30 111.1(2) . . ?
N2 C16 C15 126.5(3) . . ?
N2 C16 C17 142.1(3) . . ?
C15 C16 C17 91.4(2) . . ?
C14 C13 C12 121.1(3) . . ?
N1 C20 C19 121.9(2) . . ?
N1 C20 C21 108.0(2) . . ?
C19 C20 C21 130.1(3) . . ?
C7 C8 C9 128.1(3) . . ?
C24 C25 C26 121.8(3) . . ?
C25 C24 C23 117.0(3) . . ?
C9 C10 C11 123.6(3) . . ?
O2 C15 C16 132.1(3) . . ?
O2 C15 C18 138.2(3) . . ?
C16 C15 C18 89.7(2) . . ?
O4 C32 O3 122.7(3) . . ?
O4 C32 C11 124.5(3) . . ?
O3 C32 C11 112.7(3) . . ?
C26 C27 C22 118.4(3) . . ?
C25 C26 C27 120.7(3) . . ?
C1 C6 C5 117.3(3) . . ?
C1 C6 C7 119.9(4) . . ?
C5 C6 C7 122.8(3) . . ?
C8 C7 C6 128.5(3) . . ?
C13 C14 C9 122.0(3) . . ?
C2 C3 C4 120.0(4) . . ?
C4 C5 C6 121.0(4) . . ?
C3 C4 C5 119.8(4) . . ?
C2 C1 C6 122.1(4) . . ?
C3 C2 C1 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1950733'
loop_
_audit_author_name
_audit_author_address
'Qingqing Shao'
;Nanchang University
China
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        SQHTPE
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C38 H32 N2 O4'
_chemical_formula_sum            'C38 H32 N2 O4'
_chemical_formula_weight         580.66

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pca2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   35.3194(17)
_cell_length_b                   7.1526(3)
_cell_length_c                   12.1579(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3071.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12209
_cell_measurement_theta_min      3.6640
_cell_measurement_theta_max      25.3100

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25900
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5394
_reflns_number_gt                4859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(13)
_refine_ls_number_reflns         5394
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.10118(6) 0.4551(3) 0.23079(18) 0.0384(5) Uani 1 1 d . . .
H2 H 0.0915 0.4207 0.2925 0.046 Uiso 1 1 calc R . .
O4 O 0.09772(6) 0.2213(3) 0.40193(16) 0.0539(5) Uani 1 1 d . . .
O3 O 0.10994(6) 0.7612(3) 0.01579(17) 0.0529(5) Uani 1 1 d . . .
N1 N 0.00707(6) 1.2946(3) 0.08143(17) 0.0378(5) Uani 1 1 d . . .
O2 O 0.03895(6) 0.7023(3) 0.32384(17) 0.0569(6) Uani 1 1 d . . .
C19 C 0.13615(6) 0.1651(3) 0.2436(2) 0.0338(5) Uani 1 1 d . . .
C25 C 0.04767(7) 1.0303(3) 0.1071(2) 0.0364(5) Uani 1 1 d . . .
H25 H 0.0615 1.0771 0.0481 0.044 Uiso 1 1 calc R . .
C21 C 0.05794(7) 0.7265(4) 0.2402(2) 0.0409(6) Uani 1 1 d . . .
C29 C -0.02744(7) 1.3697(3) 0.1204(2) 0.0363(5) Uani 1 1 d . . .
C27 C -0.01145(7) 1.1089(3) 0.2303(2) 0.0355(5) Uani 1 1 d . . .
C18 C 0.12837(6) 0.3330(3) 0.1885(2) 0.0350(5) Uani 1 1 d . . .
C20 C 0.16325(7) 0.0438(3) 0.1994(2) 0.0381(6) Uani 1 1 d . . .
H20 H 0.1687 -0.0669 0.2363 0.046 Uiso 1 1 calc R . .
O1 O 0.12304(6) -0.0607(3) 0.37803(17) 0.0518(5) Uani 1 1 d . . .
C7 C 0.22402(7) -0.0852(4) -0.0363(2) 0.0410(6) Uani 1 1 d . . .
C24 C 0.06133(7) 0.8629(3) 0.1496(2) 0.0373(6) Uani 1 1 d . . .
C37 C 0.11701(7) 0.1145(3) 0.3482(2) 0.0376(6) Uani 1 1 d . . .
C26 C 0.01689(7) 1.1399(3) 0.13796(19) 0.0343(5) Uani 1 1 d . . .
C23 C 0.09136(7) 0.7477(3) 0.1004(2) 0.0380(6) Uani 1 1 d . . .
C15 C 0.18230(7) 0.0832(4) 0.1020(2) 0.0403(6) Uani 1 1 d . . .
C17 C 0.14805(7) 0.3753(4) 0.0928(2) 0.0426(6) Uani 1 1 d . . .
H17 H 0.1433 0.4873 0.0565 0.051 Uiso 1 1 calc R . .
C28 C -0.03906(7) 1.2670(3) 0.2107(2) 0.0376(6) Uani 1 1 d . . .
C35 C 0.00748(8) 1.1276(4) 0.3436(2) 0.0487(7) Uani 1 1 d . . .
H35A H 0.0259 1.0301 0.3526 0.073 Uiso 1 1 calc R . .
H35B H -0.0114 1.1173 0.4002 0.073 Uiso 1 1 calc R . .
H35C H 0.0197 1.2470 0.3489 0.073 Uiso 1 1 calc R . .
C9 C 0.20793(7) 0.0039(4) -0.1368(2) 0.0400(6) Uani 1 1 d . . .
C30 C -0.04896(8) 1.5154(3) 0.0783(2) 0.0438(6) Uani 1 1 d . . .
H30 H -0.0413 1.5817 0.0163 0.053 Uiso 1 1 calc R . .
C8 C 0.21077(7) -0.0535(4) 0.0649(2) 0.0453(7) Uani 1 1 d . . .
H8 H 0.2210 -0.1286 0.1199 0.054 Uiso 1 1 calc R . .
C22 C 0.08760(7) 0.6166(3) 0.1916(2) 0.0360(5) Uani 1 1 d . . .
C34 C -0.03196(8) 0.9224(3) 0.2153(3) 0.0484(7) Uani 1 1 d . . .
H34A H -0.0426 0.9165 0.1427 0.073 Uiso 1 1 calc R . .
H34B H -0.0518 0.9120 0.2688 0.073 Uiso 1 1 calc R . .
H34C H -0.0143 0.8216 0.2249 0.073 Uiso 1 1 calc R . .
C1 C 0.25561(8) -0.2219(3) -0.0529(2) 0.0424(6) Uani 1 1 d . . .
C32 C -0.09336(8) 1.4596(4) 0.2248(3) 0.0529(8) Uani 1 1 d . . .
H32 H -0.1156 1.4930 0.2607 0.063 Uiso 1 1 calc R . .
C16 C 0.17447(8) 0.2537(4) 0.0511(2) 0.0463(6) Uani 1 1 d . . .
H16 H 0.1875 0.2858 -0.0127 0.056 Uiso 1 1 calc R . .
C14 C 0.17011(8) -0.0192(4) -0.1632(2) 0.0507(7) Uani 1 1 d . . .
H14 H 0.1548 -0.0928 -0.1185 0.061 Uiso 1 1 calc R . .
C5 C 0.28778(11) -0.4534(5) -0.1622(3) 0.0705(10) Uani 1 1 d . . .
H5 H 0.2897 -0.5209 -0.2274 0.085 Uiso 1 1 calc R . .
C33 C -0.07200(8) 1.3127(4) 0.2651(2) 0.0469(7) Uani 1 1 d . . .
H33 H -0.0797 1.2466 0.3271 0.056 Uiso 1 1 calc R . .
C10 C 0.23023(8) 0.1127(4) -0.2063(3) 0.0518(7) Uani 1 1 d . . .
H10 H 0.2559 0.1271 -0.1913 0.062 Uiso 1 1 calc R . .
C2 C 0.28232(8) -0.2519(4) 0.0295(3) 0.0525(7) Uani 1 1 d . . .
H2A H 0.2808 -0.1840 0.0946 0.063 Uiso 1 1 calc R . .
C36 C 0.02775(8) 1.3779(4) -0.0103(2) 0.0451(6) Uani 1 1 d . . .
H36A H 0.0544 1.3581 -0.0002 0.068 Uiso 1 1 calc R . .
H36B H 0.0227 1.5097 -0.0130 0.068 Uiso 1 1 calc R . .
H36C H 0.0198 1.3208 -0.0779 0.068 Uiso 1 1 calc R . .
C12 C 0.17675(9) 0.1753(5) -0.3212(3) 0.0627(9) Uani 1 1 d . . .
H12 H 0.1662 0.2336 -0.3822 0.075 Uiso 1 1 calc R . .
C31 C -0.08233(8) 1.5576(4) 0.1326(3) 0.0492(7) Uani 1 1 d . . .
H31 H -0.0976 1.6538 0.1064 0.059 Uiso 1 1 calc R . .
C3 C 0.31081(9) -0.3800(5) 0.0159(3) 0.0662(9) Uani 1 1 d . . .
H3 H 0.3284 -0.3981 0.0719 0.079 Uiso 1 1 calc R . .
C6 C 0.25865(9) -0.3242(4) -0.1487(3) 0.0545(7) Uani 1 1 d . . .
H6 H 0.2411 -0.3067 -0.2048 0.065 Uiso 1 1 calc R . .
C13 C 0.15492(9) 0.0653(5) -0.2545(3) 0.0598(8) Uani 1 1 d . . .
H13 H 0.1295 0.0476 -0.2713 0.072 Uiso 1 1 calc R . .
C11 C 0.21474(10) 0.1991(4) -0.2970(3) 0.0630(8) Uani 1 1 d . . .
H11 H 0.2298 0.2735 -0.3419 0.076 Uiso 1 1 calc R . .
C38 C 0.10558(10) -0.1191(5) 0.4790(3) 0.0621(8) Uani 1 1 d . . .
H38A H 0.1167 -0.0524 0.5394 0.093 Uiso 1 1 calc R . .
H38B H 0.1094 -0.2509 0.4890 0.093 Uiso 1 1 calc R . .
H38C H 0.0789 -0.0931 0.4762 0.093 Uiso 1 1 calc R . .
C4 C 0.31370(11) -0.4817(5) -0.0794(3) 0.0706(10) Uani 1 1 d . . .
H4 H 0.3330 -0.5689 -0.0880 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C22 1.339(3) . ?
N2 C18 1.396(3) . ?
O4 C37 1.215(3) . ?
O3 C23 1.224(3) . ?
N1 C26 1.348(3) . ?
N1 C29 1.414(3) . ?
N1 C36 1.460(3) . ?
O2 C21 1.230(3) . ?
C19 C20 1.399(3) . ?
C19 C18 1.402(4) . ?
C19 C37 1.485(4) . ?
C25 C24 1.390(4) . ?
C25 C26 1.392(4) . ?
C21 C22 1.437(3) . ?
C21 C24 1.477(4) . ?
C29 C28 1.383(4) . ?
C29 C30 1.388(4) . ?
C27 C28 1.512(3) . ?
C27 C26 1.520(4) . ?
C27 C34 1.529(3) . ?
C27 C35 1.538(4) . ?
C18 C17 1.389(4) . ?
C20 C15 1.390(4) . ?
O1 C37 1.322(3) . ?
O1 C38 1.436(4) . ?
C7 C8 1.335(4) . ?
C7 C9 1.492(4) . ?
C7 C1 1.497(3) . ?
C24 C23 1.470(4) . ?
C23 C22 1.458(4) . ?
C15 C16 1.395(4) . ?
C15 C8 1.474(4) . ?
C17 C16 1.373(4) . ?
C28 C33 1.378(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.392(4) . ?
C30 C31 1.385(4) . ?
C1 C6 1.380(4) . ?
C1 C2 1.392(4) . ?
C32 C31 1.379(4) . ?
C32 C33 1.383(4) . ?
C14 C13 1.374(4) . ?
C5 C4 1.375(6) . ?
C5 C6 1.393(5) . ?
C10 C11 1.377(5) . ?
C2 C3 1.371(4) . ?
C12 C13 1.367(5) . ?
C12 C11 1.384(5) . ?
C3 C4 1.373(5) . ?

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
C22 N2 C18 130.9(2) . . ?
C26 N1 C29 111.3(2) . . ?
C26 N1 C36 126.6(2) . . ?
C29 N1 C36 122.2(2) . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C37 119.3(2) . . ?
C18 C19 C37 121.9(2) . . ?
C24 C25 C26 131.0(2) . . ?
O2 C21 C22 131.3(2) . . ?
O2 C21 C24 138.9(2) . . ?
C22 C21 C24 89.7(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 N1 108.7(2) . . ?
C30 C29 N1 129.3(2) . . ?
C28 C27 C26 101.50(19) . . ?
C28 C27 C34 109.2(2) . . ?
C26 C27 C34 110.6(2) . . ?
C28 C27 C35 110.9(2) . . ?
C26 C27 C35 111.3(2) . . ?
C34 C27 C35 112.9(2) . . ?
C17 C18 N2 121.1(2) . . ?
C17 C18 C19 119.2(2) . . ?
N2 C18 C19 119.7(2) . . ?
C15 C20 C19 122.1(2) . . ?
C37 O1 C38 116.2(2) . . ?
C8 C7 C9 123.3(2) . . ?
C8 C7 C1 119.8(2) . . ?
C9 C7 C1 116.9(2) . . ?
C25 C24 C23 125.6(2) . . ?
C25 C24 C21 144.9(2) . . ?
C23 C24 C21 89.5(2) . . ?
O4 C37 O1 122.6(2) . . ?
O4 C37 C19 124.3(2) . . ?
O1 C37 C19 113.1(2) . . ?
N1 C26 C25 121.7(2) . . ?
N1 C26 C27 109.1(2) . . ?
C25 C26 C27 129.1(2) . . ?
O3 C23 C22 137.6(2) . . ?
O3 C23 C24 133.2(2) . . ?
C22 C23 C24 89.2(2) . . ?
C20 C15 C16 117.4(2) . . ?
C20 C15 C8 117.1(2) . . ?
C16 C15 C8 125.4(3) . . ?
C16 C17 C18 120.8(2) . . ?
C33 C28 C29 120.4(2) . . ?
C33 C28 C27 130.3(2) . . ?
C29 C28 C27 109.3(2) . . ?
C14 C9 C10 118.2(3) . . ?
C14 C9 C7 120.4(2) . . ?
C10 C9 C7 121.4(2) . . ?
C31 C30 C29 117.0(3) . . ?
C7 C8 C15 129.4(3) . . ?
N2 C22 C21 125.9(2) . . ?
N2 C22 C23 142.5(2) . . ?
C21 C22 C23 91.57(19) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 C7 121.2(3) . . ?
C2 C1 C7 120.5(2) . . ?
C31 C32 C33 121.3(3) . . ?
C17 C16 C15 121.6(3) . . ?
C13 C14 C9 120.8(3) . . ?
C4 C5 C6 120.2(3) . . ?
C28 C33 C32 118.1(3) . . ?
C11 C10 C9 120.8(3) . . ?
C3 C2 C1 120.9(3) . . ?
C13 C12 C11 119.4(3) . . ?
C32 C31 C30 121.2(3) . . ?
C2 C3 C4 120.7(3) . . ?
C1 C6 C5 120.6(3) . . ?
C12 C13 C14 120.8(3) . . ?
C10 C11 C12 120.0(3) . . ?
C3 C4 C5 119.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.033
