# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2172777'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 N2 O3'
_chemical_formula_sum            'C35 H32 N2 O3'
_chemical_formula_weight         528.62
_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      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                   6.9359(5)
_cell_length_b                   14.6572(10)
_cell_length_c                   15.3464(11)
_cell_angle_alpha                65.562(5)
_cell_angle_beta                 83.624(5)
_cell_angle_gamma                86.870(5)
_cell_volume                     1411.51(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.62
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8825
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         5.457
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
 1129 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3257
_reflns_number_total             4545
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.050
_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)+(0.1620P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C3-C2 = C4-C3
 1.54 with sigma of 0.01
 C33-C32 = C34-C33 = C35-C34 = C2-C1 = C3-C2 = C4-C3
 1.54 with sigma of 0.01
 C35-C34 = C34-C33 = C33-C32 = C4-C3 = C3-C2 = C2-C1
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C34) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C32(H32A,H32B), C33(H33A,H33B),
 C33(H33C,H33D), C34(H34A,H34B), C34A(H34C,H34D)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1381(4) 0.15943(17) 1.19391(14) 0.0894(7) Uani 1 1 d . . . . .
O2 O 0.2806(2) -0.14833(13) 1.19953(12) 0.0675(5) Uani 1 1 d . . . . .
O3 O 0.2399(3) 0.59264(13) -0.03631(11) 0.0654(5) Uani 1 1 d . . . . .
N1 N 0.2181(3) 0.00622(16) 1.19593(13) 0.0586(5) Uani 1 1 d . . . . .
N2 N 0.7108(3) 0.4396(2) 0.38866(18) 0.0828(8) Uani 1 1 d . . . . .
C1 C -0.1374(9) -0.1456(4) 1.5249(4) 0.188(3) Uani 1 1 d D U . . .
H1A H -0.215046 -0.085582 1.507155 0.283 Uiso 1 1 calc R U . . .
H1B H -0.119565 -0.171166 1.592028 0.283 Uiso 1 1 calc R U . . .
H1C H -0.201528 -0.194884 1.512562 0.283 Uiso 1 1 calc R U . . .
C2 C 0.0614(7) -0.1220(3) 1.4654(2) 0.1342(15) Uani 1 1 d D U . . .
H2A H 0.129634 -0.075731 1.481256 0.161 Uiso 1 1 calc R U . . .
H2B H 0.137974 -0.183191 1.481870 0.161 Uiso 1 1 calc R U . . .
C3 C 0.0409(5) -0.0769(3) 1.3595(2) 0.0913(10) Uani 1 1 d D U . . .
H3A H -0.055993 -0.023752 1.345093 0.110 Uiso 1 1 calc R U . . .
H3B H -0.003473 -0.127703 1.341482 0.110 Uiso 1 1 calc R U . . .
C4 C 0.2322(4) -0.0346(3) 1.30084(18) 0.0778(8) Uani 1 1 d D U . . .
H4A H 0.273318 0.018111 1.317121 0.093 Uiso 1 1 calc R U . . .
H4B H 0.330360 -0.087174 1.317874 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1708(3) 0.1075(2) 1.14816(18) 0.0600(6) Uani 1 1 d . U . . .
C6 C 0.2503(3) -0.05991(18) 1.15170(17) 0.0523(6) Uani 1 1 d . U . . .
C7 C 0.1676(3) 0.14792(17) 1.04368(16) 0.0491(5) Uani 1 1 d . U . . .
C8 C 0.1168(3) 0.24648(18) 0.99269(18) 0.0566(6) Uani 1 1 d . U . . .
H8 H 0.081352 0.287154 1.025070 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1179(3) 0.28579(17) 0.89322(17) 0.0541(6) Uani 1 1 d . U . . .
H9 H 0.081996 0.352504 0.860641 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1704(3) 0.22954(17) 0.84105(16) 0.0482(5) Uani 1 1 d . U . . .
C11 C 0.2163(3) 0.12524(15) 0.89249(15) 0.0435(5) Uani 1 1 d . U . . .
C12 C 0.2123(3) 0.08545(16) 0.99405(15) 0.0431(5) Uani 1 1 d . U . . .
C13 C 0.2503(3) -0.01822(16) 1.04652(15) 0.0454(5) Uani 1 1 d . U . . .
C14 C 0.2891(3) -0.07972(16) 0.99926(17) 0.0511(6) Uani 1 1 d . U . . .
H14 H 0.313582 -0.147583 1.033886 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2919(3) -0.04098(17) 0.90011(17) 0.0535(6) Uani 1 1 d . U . . .
H15 H 0.318238 -0.083333 0.868786 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2565(3) 0.05877(17) 0.84739(16) 0.0496(5) Uani 1 1 d . U . . .
H16 H 0.259034 0.083021 0.780881 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1824(3) 0.27685(16) 0.73453(16) 0.0486(5) Uani 1 1 d . U . . .
C18 C 0.0204(3) 0.32236(16) 0.68716(16) 0.0499(5) Uani 1 1 d . U . . .
H18 H -0.096954 0.323774 0.722420 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0332(3) 0.36518(17) 0.58850(16) 0.0500(5) Uani 1 1 d . U . . .
H19 H -0.077347 0.393738 0.557935 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2078(3) 0.36705(16) 0.53269(16) 0.0478(5) Uani 1 1 d . U . . .
C21 C 0.3684(3) 0.32174(19) 0.58072(17) 0.0578(6) Uani 1 1 d . U . . .
H21 H 0.486262 0.321036 0.545554 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3563(3) 0.27774(18) 0.67971(16) 0.0558(6) Uani 1 1 d . U . . .
H22 H 0.466210 0.248172 0.710327 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2054(3) 0.41307(17) 0.42751(15) 0.0489(5) Uani 1 1 d . U . . .
H23 H 0.082346 0.421725 0.406362 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3515(3) 0.44469(17) 0.35688(16) 0.0479(5) Uani 1 1 d . U . . .
C25 C 0.5508(3) 0.44155(19) 0.37720(17) 0.0570(6) Uani 1 1 d . U . . .
C26 C 0.3239(3) 0.48596(17) 0.25332(16) 0.0499(5) Uani 1 1 d . U . . .
C27 C 0.1755(3) 0.45159(18) 0.22012(16) 0.0531(6) Uani 1 1 d . U . . .
H27 H 0.091402 0.402762 0.263972 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1521(3) 0.48870(18) 0.12420(17) 0.0562(6) Uani 1 1 d . U . . .
H28 H 0.051860 0.465145 0.103798 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2760(3) 0.56101(17) 0.05687(16) 0.0532(6) Uani 1 1 d . U . . .
C30 C 0.4238(4) 0.5961(2) 0.08904(18) 0.0642(7) Uani 1 1 d . U . . .
H30 H 0.507454 0.645219 0.045289 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4455(4) 0.5582(2) 0.18491(18) 0.0624(7) Uani 1 1 d . U . . .
H31 H 0.546023 0.581762 0.205129 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3629(4) 0.6676(2) -0.10874(18) 0.0728(8) Uani 1 1 d D U . . .
H32A H 0.495686 0.643029 -0.108387 0.087 Uiso 1 1 calc R U . . .
H32B H 0.359685 0.727484 -0.096467 0.087 Uiso 1 1 calc R U . . .
C33 C 0.2900(5) 0.6910(3) -0.20442(18) 0.0875(10) Uani 1 1 d D U . . .
H33A H 0.153134 0.708661 -0.204038 0.105 Uiso 0.448(9) 1 calc R U P A 1
H33B H 0.311315 0.635223 -0.222890 0.105 Uiso 0.448(9) 1 calc R U P A 1
H33C H 0.163047 0.722194 -0.204018 0.105 Uiso 0.552(9) 1 calc R U P A 2
H33D H 0.270625 0.627612 -0.207860 0.105 Uiso 0.552(9) 1 calc R U P A 2
C34 C 0.4180(16) 0.7829(8) -0.2721(5) 0.092(3) Uani 0.448(9) 1 d D U P A 1
H34A H 0.403332 0.835869 -0.249420 0.110 Uiso 0.448(9) 1 calc R U P A 1
H34B H 0.553765 0.763317 -0.273871 0.110 Uiso 0.448(9) 1 calc R U P A 1
C35 C 0.3474(17) 0.8192(8) -0.3728(5) 0.125(4) Uani 0.448(9) 1 d D U P A 1
H35A H 0.445491 0.805419 -0.415104 0.187 Uiso 0.448(9) 1 calc R U P A 1
H35B H 0.321958 0.890019 -0.397352 0.187 Uiso 0.448(9) 1 calc R U P A 1
H35C H 0.230545 0.784781 -0.368612 0.187 Uiso 0.448(9) 1 calc R U P A 1
C34A C 0.4072(14) 0.7569(6) -0.2973(5) 0.083(2) Uani 0.552(9) 1 d . . P A 2
H34C H 0.543357 0.738195 -0.294283 0.100 Uiso 0.552(9) 1 calc R U P A 2
H34D H 0.362365 0.749030 -0.351445 0.100 Uiso 0.552(9) 1 calc R U P A 2
C35A C 0.3814(12) 0.8577(6) -0.3084(6) 0.106(3) Uani 0.552(9) 1 d . . P A 2
H35D H 0.430286 0.901941 -0.372340 0.160 Uiso 0.552(9) 1 calc R U P A 2
H35E H 0.450566 0.868141 -0.262568 0.160 Uiso 0.552(9) 1 calc R U P A 2
H35F H 0.245800 0.871153 -0.297909 0.160 Uiso 0.552(9) 1 calc R U P A 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
O1 C5 1.229(3) . ?
O2 C6 1.217(3) . ?
O3 C29 1.357(3) . ?
O3 C32 1.432(3) . ?
N1 C4 1.480(3) . ?
N1 C5 1.396(3) . ?
N1 C6 1.392(3) . ?
N2 C25 1.140(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.537(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.499(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.464(3) . ?
C6 C13 1.471(3) . ?
C7 C8 1.376(3) . ?
C7 C12 1.417(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 C11 1.437(3) . ?
C10 C17 1.483(3) . ?
C11 C12 1.418(3) . ?
C11 C16 1.411(3) . ?
C12 C13 1.420(3) . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(3) . ?
C17 C22 1.389(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(3) . ?
C20 C21 1.386(3) . ?
C20 C23 1.471(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.345(3) . ?
C24 C25 1.445(3) . ?
C24 C26 1.479(3) . ?
C26 C27 1.399(3) . ?
C26 C31 1.384(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(3) . ?
C29 C30 1.392(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.503(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C34 1.565(7) . ?
C33 C34A 1.521(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.539(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.418(11) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?

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 O3 C32 118.4(2) . . ?
C5 N1 C4 118.3(2) . . ?
C6 N1 C4 117.4(2) . . ?
C6 N1 C5 124.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.6(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N1 C4 C3 112.7(2) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 N1 119.7(2) . . ?
O1 C5 C7 122.7(2) . . ?
N1 C5 C7 117.5(2) . . ?
O2 C6 N1 120.1(2) . . ?
O2 C6 C13 122.3(2) . . ?
N1 C6 C13 117.5(2) . . ?
C8 C7 C5 120.4(2) . . ?
C8 C7 C12 119.1(2) . . ?
C12 C7 C5 120.4(2) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(2) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 118.3(2) . . ?
C9 C10 C17 120.3(2) . . ?
C11 C10 C17 121.4(2) . . ?
C12 C11 C10 118.8(2) . . ?
C16 C11 C10 123.2(2) . . ?
C16 C11 C12 117.91(19) . . ?
C7 C12 C11 120.54(19) . . ?
C7 C12 C13 119.8(2) . . ?
C11 C12 C13 119.7(2) . . ?
C12 C13 C6 120.1(2) . . ?
C14 C13 C6 119.7(2) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 120.80(19) . . ?
C22 C17 C10 120.75(19) . . ?
C22 C17 C18 118.4(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.80(19) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C23 117.57(18) . . ?
C21 C20 C19 117.5(2) . . ?
C21 C20 C23 124.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.03(19) . . ?
C21 C22 H22 119.5 . . ?
C20 C23 H23 114.6 . . ?
C24 C23 C20 130.70(19) . . ?
C24 C23 H23 114.6 . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 C26 123.78(19) . . ?
C25 C24 C26 114.44(19) . . ?
N2 C25 C24 176.6(3) . . ?
C27 C26 C24 121.1(2) . . ?
C31 C26 C24 121.8(2) . . ?
C31 C26 C27 117.1(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(2) . . ?
C29 C28 H28 119.5 . . ?
O3 C29 C28 116.1(2) . . ?
O3 C29 C30 125.3(2) . . ?
C28 C29 C30 118.6(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 118.7 . . ?
C30 C31 C26 122.6(2) . . ?
C30 C31 H31 118.7 . . ?
O3 C32 H32A 110.1 . . ?
O3 C32 H32B 110.1 . . ?
O3 C32 C33 107.9(3) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
C32 C33 H33C 107.2 . . ?
C32 C33 H33D 107.2 . . ?
C32 C33 C34 101.4(4) . . ?
C32 C33 C34A 120.5(5) . . ?
H33A C33 H33B 109.3 . . ?
H33C C33 H33D 106.8 . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C34A C33 H33C 107.2 . . ?
C34A C33 H33D 107.2 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 C33 106.6(6) . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34A H34C 110.2 . . ?
C33 C34A H34D 110.2 . . ?
H34C C34A H34D 108.5 . . ?
C35A C34A C33 107.6(6) . . ?
C35A C34A H34C 110.2 . . ?
C35A C34A H34D 110.2 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C7 C8 -3.5(4) . . . . ?
O1 C5 C7 C12 178.0(2) . . . . ?
O2 C6 C13 C12 179.41(19) . . . . ?
O2 C6 C13 C14 -1.2(3) . . . . ?
O3 C29 C30 C31 -179.9(2) . . . . ?
O3 C32 C33 C34 172.2(5) . . . . ?
O3 C32 C33 C34A -171.1(4) . . . . ?
N1 C5 C7 C8 178.2(2) . . . . ?
N1 C5 C7 C12 -0.3(3) . . . . ?
N1 C6 C13 C12 -2.0(3) . . . . ?
N1 C6 C13 C14 177.41(18) . . . . ?
C1 C2 C3 C4 168.7(3) . . . . ?
C2 C3 C4 N1 177.4(3) . . . . ?
C4 N1 C5 O1 -1.6(4) . . . . ?
C4 N1 C5 C7 176.8(2) . . . . ?
C4 N1 C6 O2 3.0(3) . . . . ?
C4 N1 C6 C13 -175.69(19) . . . . ?
C5 N1 C4 C3 91.2(3) . . . . ?
C5 N1 C6 O2 -176.0(2) . . . . ?
C5 N1 C6 C13 5.3(3) . . . . ?
C5 C7 C8 C9 178.5(2) . . . . ?
C5 C7 C12 C11 -177.70(18) . . . . ?
C5 C7 C12 C13 3.4(3) . . . . ?
C6 N1 C4 C3 -87.8(3) . . . . ?
C6 N1 C5 O1 177.4(2) . . . . ?
C6 N1 C5 C7 -4.2(3) . . . . ?
C6 C13 C14 C15 -179.19(18) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C12 C13 C6 -2.2(3) . . . . ?
C7 C12 C13 C14 178.43(18) . . . . ?
C8 C7 C12 C11 3.8(3) . . . . ?
C8 C7 C12 C13 -175.13(19) . . . . ?
C8 C9 C10 C11 3.1(3) . . . . ?
C8 C9 C10 C17 -175.7(2) . . . . ?
C9 C10 C11 C12 -2.2(3) . . . . ?
C9 C10 C11 C16 174.76(19) . . . . ?
C9 C10 C17 C18 -60.0(3) . . . . ?
C9 C10 C17 C22 119.3(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C10 C11 C12 C13 177.74(17) . . . . ?
C10 C11 C16 C15 -177.4(2) . . . . ?
C10 C17 C18 C19 -179.5(2) . . . . ?
C10 C17 C22 C21 -179.9(2) . . . . ?
C11 C10 C17 C18 121.2(2) . . . . ?
C11 C10 C17 C22 -59.5(3) . . . . ?
C11 C12 C13 C6 178.84(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C7 C8 C9 -3.0(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C16 C11 C12 C7 -178.31(17) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C17 C10 C11 C12 176.63(17) . . . . ?
C17 C10 C11 C16 -6.4(3) . . . . ?
C17 C18 C19 C20 -1.7(3) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C18 C19 C20 C23 178.9(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C23 C24 164.0(2) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C20 C23 C24 C25 -3.3(4) . . . . ?
C20 C23 C24 C26 177.3(2) . . . . ?
C21 C20 C23 C24 -18.8(4) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C23 C20 C21 C22 -178.0(2) . . . . ?
C23 C24 C26 C27 -32.9(3) . . . . ?
C23 C24 C26 C31 148.6(3) . . . . ?
C24 C26 C27 C28 -178.9(2) . . . . ?
C24 C26 C31 C30 179.1(2) . . . . ?
C25 C24 C26 C27 147.6(2) . . . . ?
C25 C24 C26 C31 -30.8(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
C27 C28 C29 O3 -180.0(2) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 O3 C32 C33 -178.6(2) . . . . ?
C29 C30 C31 C26 -0.8(4) . . . . ?
C31 C26 C27 C28 -0.4(4) . . . . ?
C32 O3 C29 C28 179.7(2) . . . . ?
C32 O3 C29 C30 0.5(4) . . . . ?
C32 C33 C34 C35 -176.3(8) . . . . ?
C32 C33 C34A C35A -76.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.7
_STOE_evaluation_integration_B   0.9
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 91.1
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 139.5
_STOE_evaluation_LANA_max_2theta_desired 139.5
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 9204
_STOE_evaluation_LANA_number_refls_outliers 1351
_STOE_evaluation_LANA_number_refls_total 10555
_STOE_evaluation_LANA_number_refls_unique 4863
_STOE_evaluation_LANA_number_refls_written 9204
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          17.6   32.0   46.4   60.8   75.2   89.6  104.0  118.4  132.8
#----------------------------------------------------------------------------
<Resolution>    4.81   2.76   1.88   1.52   1.27   1.09   0.98   0.90   0.85
N(total)          87    180    540   1768   2089   1920   1803   1428    740
<Redundancy>     1.5    1.2    1.5    2.6    2.4    2.0    1.8    1.7    1.3
Complet. [%%]    87.9   80.5   85.2   99.8   98.5   97.9   97.7   92.1   68.6
<I/sigma>      272.8  121.9   63.5   27.2   16.7   13.9    7.3    4.3    4.4
R(int)         0.045  0.024  0.025  0.024  0.033  0.037  0.061  0.091  0.072
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     1
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '1.8 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '34 min'
_STOE_measurement_total_frame_number 1129
_STOE_measurement_total_run_number 32
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2172778'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-06
_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         'C33 H28 N2 O3'
_chemical_formula_sum            'C33 H28 N2 O3'
_chemical_formula_weight         500.57
_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      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                   4.8451(3)
_cell_length_b                   11.0143(7)
_cell_length_c                   23.5028(14)
_cell_angle_alpha                92.933(5)
_cell_angle_beta                 90.978(5)
_cell_angle_gamma                97.974(5)
_cell_volume                     1240.11(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.28
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.684
_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    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12583
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.541
_diffrn_reflns_theta_min         3.768
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3122
_reflns_number_total             4421
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.009
_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)+(0.0781P)²+0.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.2326(3) 0.24571(13) 0.46814(6) 0.0256(4) Uani 1 1 d . . . . .
O2 O 1.4938(3) 0.17942(13) 0.28604(6) 0.0273(4) Uani 1 1 d . . . . .
O3 O -0.4690(3) 1.29654(12) 0.10560(6) 0.0233(3) Uani 1 1 d . . . . .
N1 N 1.3716(3) 0.21576(14) 0.37749(7) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.0742(4) 0.73149(18) 0.06052(8) 0.0357(5) Uani 1 1 d . . . . .
C1 C 1.3033(5) -0.22510(18) 0.42348(10) 0.0268(5) Uani 1 1 d . . . . .
H1A H 1.241910 -0.254921 0.385638 0.040 Uiso 1 1 calc GR . . . .
H1B H 1.144561 -0.213713 0.446002 0.040 Uiso 1 1 calc GR . . . .
H1C H 1.404338 -0.283599 0.440498 0.040 Uiso 1 1 calc GR . . . .
C2 C 1.4911(4) -0.10397(18) 0.42083(9) 0.0206(4) Uani 1 1 d . . . . .
H2A H 1.646153 -0.115082 0.396439 0.025 Uiso 1 1 calc R . . . .
H2B H 1.566399 -0.078024 0.458698 0.025 Uiso 1 1 calc R . . . .
C3 C 1.3380(4) -0.00379(17) 0.39810(9) 0.0205(4) Uani 1 1 d . . . . .
H3A H 1.265198 -0.029142 0.359988 0.025 Uiso 1 1 calc R . . . .
H3B H 1.181262 0.006493 0.422145 0.025 Uiso 1 1 calc R . . . .
C4 C 1.5261(4) 0.11837(18) 0.39632(9) 0.0200(4) Uani 1 1 d . . . . .
H4A H 1.607475 0.141651 0.433972 0.024 Uiso 1 1 calc R . . . .
H4B H 1.676851 0.109524 0.370465 0.024 Uiso 1 1 calc R . . . .
C5 C 1.2233(4) 0.27323(17) 0.41867(9) 0.0184(4) Uani 1 1 d . . . . .
C6 C 1.0578(4) 0.36749(17) 0.39942(8) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.8927(4) 0.41945(17) 0.43821(9) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.887283 0.395583 0.475612 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7333(4) 0.50836(17) 0.42103(9) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.618966 0.542406 0.446963 0.024 Uiso 1 1 calc R . . . .
C9 C 0.7446(4) 0.54575(17) 0.36609(8) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.634867 0.604024 0.355344 0.021 Uiso 1 1 calc R . . . .
C10 C 0.9199(4) 0.49749(17) 0.32524(8) 0.0163(4) Uani 1 1 d . . . . .
C11 C 1.0692(4) 0.40248(16) 0.34248(8) 0.0153(4) Uani 1 1 d . . . . .
C12 C 1.3747(4) 0.24022(17) 0.31986(9) 0.0178(4) Uani 1 1 d . . . . .
C13 C 1.2275(4) 0.34241(17) 0.30243(8) 0.0169(4) Uani 1 1 d . . . . .
C14 C 1.2407(4) 0.37752(18) 0.24740(9) 0.0189(4) Uani 1 1 d . . . . .
H14 H 1.342691 0.337400 0.221088 0.023 Uiso 1 1 calc R . . . .
C15 C 1.1017(4) 0.47337(18) 0.23050(9) 0.0197(4) Uani 1 1 d . . . . .
H15 H 1.116239 0.496390 0.193025 0.024 Uiso 1 1 calc R . . . .
C16 C 0.9428(4) 0.53544(17) 0.26766(9) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.8008(4) 0.63481(17) 0.24555(9) 0.0180(4) Uani 1 1 d . . . . .
C18 C 0.7842(4) 0.74618(18) 0.27622(9) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.873512 0.761559 0.311722 0.024 Uiso 1 1 calc R . . . .
C19 C 0.6380(4) 0.83328(18) 0.25472(9) 0.0204(4) Uani 1 1 d . . . . .
H19 H 0.629788 0.905972 0.276163 0.025 Uiso 1 1 calc R . . . .
C20 C 0.5014(4) 0.81461(18) 0.20115(9) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.5333(4) 0.70641(18) 0.16919(9) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.454452 0.693011 0.132666 0.025 Uiso 1 1 calc R . . . .
C22 C 0.6790(4) 0.61984(18) 0.19093(9) 0.0198(4) Uani 1 1 d . . . . .
H22 H 0.696942 0.549332 0.168592 0.024 Uiso 1 1 calc R . . . .
C23 C 0.3347(4) 0.90740(18) 0.18361(9) 0.0186(4) Uani 1 1 d . . . . .
H23 H 0.353508 0.978158 0.207511 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1574(4) 0.90832(17) 0.13855(9) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.1150(4) 0.80847(19) 0.09591(9) 0.0236(5) Uani 1 1 d . . . . .
C26 C -0.0102(4) 1.00830(17) 0.12879(9) 0.0182(4) Uani 1 1 d . . . . .
C27 C -0.0491(4) 1.09578(18) 0.17239(9) 0.0212(4) Uani 1 1 d . . . . .
H27 H 0.032247 1.091066 0.208196 0.025 Uiso 1 1 calc R . . . .
C28 C -0.2050(4) 1.18814(18) 0.16313(9) 0.0210(4) Uani 1 1 d . . . . .
H28 H -0.229534 1.244335 0.192870 0.025 Uiso 1 1 calc R . . . .
C29 C -0.3270(4) 1.19904(17) 0.10990(9) 0.0194(4) Uani 1 1 d . . . . .
C30 C -0.2984(4) 1.11116(19) 0.06631(9) 0.0227(5) Uani 1 1 d . . . . .
H30 H -0.382691 1.115482 0.030764 0.027 Uiso 1 1 calc R . . . .
C31 C -0.1433(4) 1.01722(18) 0.07640(9) 0.0207(4) Uani 1 1 d . . . . .
H31 H -0.127545 0.958339 0.047281 0.025 Uiso 1 1 calc R . . . .
C32 C -0.5991(5) 1.31242(19) 0.05166(9) 0.0245(5) Uani 1 1 d . . . . .
H32A H -0.740110 1.242882 0.041534 0.029 Uiso 1 1 calc R . . . .
H32B H -0.461564 1.319018 0.022058 0.029 Uiso 1 1 calc R . . . .
C33 C -0.7297(5) 1.4284(2) 0.05785(10) 0.0320(5) Uani 1 1 d . . . . .
H33A H -0.819278 1.442054 0.022451 0.048 Uiso 1 1 calc GR . . . .
H33B H -0.588102 1.496458 0.067807 0.048 Uiso 1 1 calc GR . . . .
H33C H -0.865276 1.420688 0.087243 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.218(2) . ?
O2 C12 1.217(2) . ?
O3 C29 1.360(2) . ?
O3 C32 1.435(2) . ?
N1 C4 1.472(2) . ?
N1 C5 1.393(2) . ?
N1 C12 1.394(3) . ?
N2 C25 1.151(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.525(3) . ?
C3 C4 1.520(3) . ?
C5 C6 1.481(3) . ?
C6 C7 1.377(3) . ?
C6 C11 1.411(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.424(3) . ?
C10 C11 1.423(3) . ?
C10 C16 1.438(3) . ?
C11 C13 1.419(3) . ?
C12 C13 1.484(3) . ?
C13 C14 1.369(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.482(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.404(3) . ?
C20 C23 1.459(3) . ?
C21 C22 1.376(3) . ?
C23 C24 1.354(3) . ?
C24 C25 1.440(3) . ?
C24 C26 1.480(3) . ?
C26 C27 1.404(3) . ?
C26 C31 1.394(3) . ?
C27 C28 1.372(3) . ?
C28 C29 1.392(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.388(3) . ?
C32 C33 1.504(3) . ?

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 O3 C32 117.93(15) . . ?
C5 N1 C4 116.95(16) . . ?
C5 N1 C12 124.92(16) . . ?
C12 N1 C4 118.08(15) . . ?
C1 C2 C3 112.33(17) . . ?
C4 C3 C2 112.21(16) . . ?
N1 C4 C3 111.56(16) . . ?
O1 C5 N1 120.35(18) . . ?
O1 C5 C6 122.53(18) . . ?
N1 C5 C6 117.12(17) . . ?
C7 C6 C5 118.49(18) . . ?
C7 C6 C11 121.09(18) . . ?
C11 C6 C5 120.43(17) . . ?
C6 C7 C8 119.61(19) . . ?
C9 C8 C7 120.48(18) . . ?
C8 C9 C10 121.65(18) . . ?
C9 C10 C16 123.68(17) . . ?
C11 C10 C9 117.13(18) . . ?
C11 C10 C16 119.12(17) . . ?
C6 C11 C10 119.84(17) . . ?
C6 C11 C13 120.05(17) . . ?
C13 C11 C10 120.11(18) . . ?
O2 C12 N1 120.54(17) . . ?
O2 C12 C13 122.47(18) . . ?
N1 C12 C13 116.99(16) . . ?
C11 C13 C12 120.11(18) . . ?
C14 C13 C11 119.89(18) . . ?
C14 C13 C12 119.98(17) . . ?
C13 C14 C15 120.41(18) . . ?
C16 C15 C14 122.39(19) . . ?
C10 C16 C17 123.59(17) . . ?
C15 C16 C10 118.00(18) . . ?
C15 C16 C17 118.39(18) . . ?
C18 C17 C16 123.64(18) . . ?
C22 C17 C16 119.34(17) . . ?
C22 C17 C18 117.01(18) . . ?
C19 C18 C17 121.26(19) . . ?
C18 C19 C20 121.46(18) . . ?
C19 C20 C23 117.75(17) . . ?
C21 C20 C19 116.94(18) . . ?
C21 C20 C23 125.31(19) . . ?
C22 C21 C20 121.21(19) . . ?
C21 C22 C17 121.89(18) . . ?
C24 C23 C20 131.13(18) . . ?
C23 C24 C25 121.51(18) . . ?
C23 C24 C26 124.17(18) . . ?
C25 C24 C26 114.32(17) . . ?
N2 C25 C24 177.1(2) . . ?
C27 C26 C24 121.43(18) . . ?
C31 C26 C24 121.36(17) . . ?
C31 C26 C27 117.18(18) . . ?
C28 C27 C26 121.17(19) . . ?
C27 C28 C29 121.05(18) . . ?
O3 C29 C28 115.50(17) . . ?
O3 C29 C30 125.60(18) . . ?
C28 C29 C30 118.89(18) . . ?
C31 C30 C29 119.51(19) . . ?
C30 C31 C26 122.12(18) . . ?
O3 C32 C33 107.09(17) . . ?

_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_C1
_database_code_depnum_ccdc_archive 'CCDC 2172780'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-06
_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         'C32 H26 N2 O3'
_chemical_formula_sum            'C32 H26 N2 O3'
_chemical_formula_weight         486.55
_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      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                   6.9932(4)
_cell_length_b                   10.2229(6)
_cell_length_c                   17.2620(10)
_cell_angle_alpha                91.517(4)
_cell_angle_beta                 98.755(4)
_cell_angle_gamma                95.809(4)
_cell_volume                     1212.33(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      4.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.685
_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    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_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  0.0621
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12324
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.580
_diffrn_reflns_theta_min         4.351
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3629
_reflns_number_total             4336
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.053
_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)+(0.0909P)²+0.8203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9130(2) 0.64036(14) 0.64693(8) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.7248(2) 0.20324(14) 0.65957(8) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.2614(2) 0.04404(14) -0.34359(8) 0.0225(4) Uani 1 1 d . . . . .
N1 N 0.8209(2) 0.42159(17) 0.65383(9) 0.0172(4) Uani 1 1 d . . . . .
N2 N -0.0803(3) 0.1802(2) 0.01226(11) 0.0283(5) Uani 1 1 d . . . . .
C1 C 0.7016(5) 0.4712(3) 0.93398(14) 0.0385(6) Uani 1 1 d . . . . .
H1A H 0.641827 0.550763 0.923867 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.768170 0.475097 0.987032 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.603337 0.397302 0.926473 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.8461(4) 0.4558(3) 0.87795(13) 0.0347(6) Uani 1 1 d . . . . .
H2A H 0.909146 0.376868 0.889822 0.042 Uiso 1 1 calc R . . . .
H2B H 0.945748 0.530219 0.886426 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7532(3) 0.4471(2) 0.79174(12) 0.0210(5) Uani 1 1 d . . . . .
H3A H 0.650427 0.374617 0.783186 0.025 Uiso 1 1 calc R . . . .
H3B H 0.695183 0.527564 0.778799 0.025 Uiso 1 1 calc R . . . .
C4 C 0.9017(3) 0.4264(2) 0.73834(12) 0.0209(5) Uani 1 1 d . . . . .
H4A H 1.006612 0.497235 0.748843 0.025 Uiso 1 1 calc R . . . .
H4B H 0.956521 0.344627 0.750760 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8423(3) 0.53675(19) 0.61241(12) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.7813(3) 0.52625(19) 0.52650(11) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.8082(3) 0.63539(19) 0.48250(12) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.863490 0.715276 0.507123 0.020 Uiso 1 1 calc R . . . .
C8 C 0.7527(3) 0.62647(19) 0.40105(12) 0.0176(4) Uani 1 1 d . . . . .
H8 H 0.769803 0.700925 0.372018 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6730(3) 0.5088(2) 0.36338(11) 0.0164(4) Uani 1 1 d . . . . .
H9 H 0.638894 0.504474 0.309079 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6420(3) 0.39373(19) 0.40620(11) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.6959(3) 0.40432(19) 0.48894(11) 0.0141(4) Uani 1 1 d . . . . .
C12 C 0.7346(3) 0.29987(19) 0.61972(11) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.6632(3) 0.29380(19) 0.53475(11) 0.0150(4) Uani 1 1 d . . . . .
C14 C 0.5649(3) 0.17903(19) 0.49925(12) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.535187 0.108308 0.529682 0.021 Uiso 1 1 calc R . . . .
C15 C 0.5094(3) 0.16783(19) 0.41775(12) 0.0185(4) Uani 1 1 d . . . . .
H15 H 0.441115 0.089995 0.394978 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5536(3) 0.26984(19) 0.37039(11) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.5134(3) 0.24700(18) 0.28360(11) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.6649(3) 0.26420(19) 0.23910(12) 0.0177(4) Uani 1 1 d . . . . .
H18 H 0.789784 0.295160 0.263469 0.021 Uiso 1 1 calc R . . . .
C19 C 0.6301(3) 0.23550(19) 0.15927(12) 0.0175(4) Uani 1 1 d . . . . .
H19 H 0.733211 0.245451 0.130939 0.021 Uiso 1 1 calc R . . . .
C20 C 0.4442(3) 0.19196(18) 0.12001(12) 0.0161(4) Uani 1 1 d . . . . .
C21 C 0.2933(3) 0.17448(19) 0.16526(12) 0.0174(4) Uani 1 1 d . . . . .
H21 H 0.167771 0.145047 0.140945 0.021 Uiso 1 1 calc R . . . .
C22 C 0.3291(3) 0.20047(19) 0.24541(12) 0.0172(4) Uani 1 1 d . . . . .
H22 H 0.227501 0.186491 0.274315 0.021 Uiso 1 1 calc R . . . .
C23 C 0.4233(3) 0.16474(19) 0.03513(12) 0.0169(4) Uani 1 1 d . . . . .
H23 H 0.538707 0.153933 0.016347 0.020 Uiso 1 1 calc R . . . .
C24 C 0.2630(3) 0.15293(18) -0.01994(11) 0.0159(4) Uani 1 1 d . . . . .
C25 C 0.0741(3) 0.1691(2) 0.00059(11) 0.0187(4) Uani 1 1 d . . . . .
C26 C 0.2619(3) 0.12579(18) -0.10521(12) 0.0159(4) Uani 1 1 d . . . . .
C27 C 0.4336(3) 0.12794(19) -0.13820(12) 0.0179(4) Uani 1 1 d . . . . .
H27 H 0.553058 0.147817 -0.106143 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4284(3) 0.10116(19) -0.21721(12) 0.0189(4) Uani 1 1 d . . . . .
H28 H 0.543941 0.103783 -0.237913 0.023 Uiso 1 1 calc R . . . .
C29 C 0.2518(3) 0.07030(18) -0.26602(12) 0.0178(4) Uani 1 1 d . . . . .
C30 C 0.0796(3) 0.06871(19) -0.23528(12) 0.0196(4) Uani 1 1 d . . . . .
H30 H -0.039560 0.048549 -0.267555 0.024 Uiso 1 1 calc R . . . .
C31 C 0.0872(3) 0.09760(19) -0.15570(12) 0.0189(4) Uani 1 1 d . . . . .
H31 H -0.028757 0.098067 -0.135562 0.023 Uiso 1 1 calc R . . . .
C32 C 0.0865(4) -0.0097(3) -0.39202(13) 0.0298(5) Uani 1 1 d . . . . .
H32A H 0.113111 -0.029294 -0.443777 0.045 Uiso 1 1 calc GR . . . .
H32B H -0.007502 0.052892 -0.394722 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.036045 -0.088974 -0.370222 0.045 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.222(2) . ?
O2 C12 1.221(2) . ?
O3 C29 1.372(2) . ?
O3 C32 1.423(3) . ?
N1 C4 1.480(3) . ?
N1 C5 1.400(3) . ?
N1 C12 1.400(3) . ?
N2 C25 1.145(3) . ?
C1 C2 1.518(4) . ?
C2 C3 1.527(3) . ?
C3 C4 1.516(3) . ?
C5 C6 1.477(3) . ?
C6 C7 1.379(3) . ?
C6 C11 1.421(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.421(3) . ?
C10 C11 1.419(3) . ?
C10 C16 1.432(3) . ?
C11 C13 1.416(3) . ?
C12 C13 1.473(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.489(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.395(3) . ?
C20 C21 1.406(3) . ?
C20 C23 1.467(3) . ?
C21 C22 1.382(3) . ?
C23 C24 1.348(3) . ?
C24 C25 1.442(3) . ?
C24 C26 1.489(3) . ?
C26 C27 1.403(3) . ?
C26 C31 1.388(3) . ?
C27 C28 1.378(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.389(3) . ?

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 O3 C32 117.13(17) . . ?
C5 N1 C4 118.39(16) . . ?
C12 N1 C4 117.39(16) . . ?
C12 N1 C5 124.16(16) . . ?
C1 C2 C3 113.4(2) . . ?
C4 C3 C2 111.39(19) . . ?
N1 C4 C3 113.75(17) . . ?
O1 C5 N1 120.25(18) . . ?
O1 C5 C6 122.27(18) . . ?
N1 C5 C6 117.46(16) . . ?
C7 C6 C5 119.75(17) . . ?
C7 C6 C11 119.85(18) . . ?
C11 C6 C5 120.39(18) . . ?
C6 C7 C8 120.32(18) . . ?
C9 C8 C7 120.75(18) . . ?
C8 C9 C10 120.99(18) . . ?
C9 C10 C16 123.37(18) . . ?
C11 C10 C9 117.81(17) . . ?
C11 C10 C16 118.78(17) . . ?
C10 C11 C6 120.26(18) . . ?
C13 C11 C6 119.51(18) . . ?
C13 C11 C10 120.22(17) . . ?
O2 C12 N1 120.25(18) . . ?
O2 C12 C13 122.41(18) . . ?
N1 C12 C13 117.32(17) . . ?
C11 C13 C12 120.79(17) . . ?
C14 C13 C11 119.52(18) . . ?
C14 C13 C12 119.69(18) . . ?
C13 C14 C15 120.58(18) . . ?
C16 C15 C14 121.46(18) . . ?
C10 C16 C17 121.79(17) . . ?
C15 C16 C10 119.01(18) . . ?
C15 C16 C17 119.18(17) . . ?
C18 C17 C16 120.31(17) . . ?
C22 C17 C16 121.28(17) . . ?
C22 C17 C18 118.28(18) . . ?
C19 C18 C17 120.41(18) . . ?
C18 C19 C20 121.71(18) . . ?
C19 C20 C21 117.40(18) . . ?
C19 C20 C23 117.24(17) . . ?
C21 C20 C23 125.33(18) . . ?
C22 C21 C20 120.85(18) . . ?
C21 C22 C17 121.31(18) . . ?
C24 C23 C20 130.13(18) . . ?
C23 C24 C25 120.98(18) . . ?
C23 C24 C26 124.80(18) . . ?
C25 C24 C26 114.21(17) . . ?
N2 C25 C24 175.9(2) . . ?
C27 C26 C24 122.46(18) . . ?
C31 C26 C24 120.38(18) . . ?
C31 C26 C27 117.16(18) . . ?
C28 C27 C26 121.27(19) . . ?
C27 C28 C29 120.33(19) . . ?
O3 C29 C28 116.15(18) . . ?
O3 C29 C30 124.10(19) . . ?
C30 C29 C28 119.74(18) . . ?
C29 C30 C31 119.19(19) . . ?
C26 C31 C30 122.27(19) . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2172779'
loop_
_audit_author_name
_audit_author_address
'Chengyuan Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_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         '2(C34 H30 N2 O3)'
_chemical_formula_sum            'C68 H60 N4 O6'
_chemical_formula_weight         1029.20
_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      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                   6.9068(4)
_cell_length_b                   14.1157(8)
_cell_length_c                   14.6968(8)
_cell_angle_alpha                69.523(4)
_cell_angle_beta                 83.612(4)
_cell_angle_gamma                88.274(5)
_cell_volume                     1333.92(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12665
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.77
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8765
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        62.491
_diffrn_reflns_theta_max         62.491
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
 1434 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3423
_reflns_number_total             4119
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1928P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C021) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C020(H02A,H02B), C031(H03A,H03B), C035(H03C,H03D), C036(H03E,H03F), C038(H03J,
 H03K)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C009(H009), C010(H010), C015(H015), C016(H016), C017(H017),
 C018(H018), C021(H021), C023(H023), C024(H024), C025(H025), C027(H027),
 C033(H033), C034(H034)
3.c Idealised Me refined as rotating group:
 C037(H03G,H03H,H03I), C039(H03L,H03M,H03N)
;
_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 0.2402(2) 0.59553(12) 0.45887(11) 0.0144(5) Uani 1 1 d . . . . .
O002 O 0.1483(3) 0.15693(14) 1.71156(12) 0.0243(5) Uani 1 1 d . . . . .
O003 O 0.2869(2) -0.15331(13) 1.69488(12) 0.0182(5) Uani 1 1 d . . . . .
N004 N 0.2278(3) 0.00319(15) 1.70263(14) 0.0147(5) Uani 1 1 d . . . . .
C005 C 0.1139(4) 0.28396(18) 1.40732(17) 0.0130(6) Uani 1 1 d . . . . .
H005 H 0.075559 0.350573 1.378533 0.016 Uiso 1 1 calc R . . . .
C006 C 0.2138(3) 0.08215(18) 1.49739(17) 0.0104(6) Uani 1 1 d . . . . .
C007 C 0.2533(3) -0.02158(18) 1.54445(17) 0.0117(6) Uani 1 1 d . . . . .
C008 C 0.2813(3) 0.56031(17) 0.55400(17) 0.0113(5) Uani 1 1 d . . . . .
C009 C 0.1509(3) 0.48845(18) 0.61980(17) 0.0123(6) Uani 1 1 d . . . . .
H009 H 0.045819 0.466432 0.597719 0.015 Uiso 1 1 calc R . . . .
C010 C 0.1780(3) 0.45028(17) 0.71735(17) 0.0124(6) Uani 1 1 d . . . . .
H010 H 0.090137 0.402485 0.760498 0.015 Uiso 1 1 calc R . . . .
C011 C 0.2126(3) 0.12212(18) 1.39475(17) 0.0095(5) Uani 1 1 d . . . . .
C012 C 0.1694(3) 0.14484(18) 1.55400(17) 0.0116(6) Uani 1 1 d . . . . .
C013 C 0.2577(3) -0.06377(18) 1.65080(17) 0.0130(6) Uani 1 1 d . . . . .
C014 C 0.3618(3) 0.44079(17) 0.85888(17) 0.0110(5) Uani 1 1 d . . . . .
C015 C 0.4407(4) 0.59195(18) 0.58682(18) 0.0149(6) Uani 1 1 d . . . . .
H015 H 0.529437 0.638940 0.543319 0.018 Uiso 1 1 calc R . . . .
C016 C 0.4648(4) 0.55192(18) 0.68602(17) 0.0133(6) Uani 1 1 d . . . . .
H016 H 0.571172 0.572787 0.708075 0.016 Uiso 1 1 calc R . . . .
C017 C 0.1169(3) 0.24394(18) 1.50881(18) 0.0134(6) Uani 1 1 d . . . . .
H017 H 0.083155 0.284520 1.546055 0.016 Uiso 1 1 calc R . . . .
C018 C 0.0197(3) 0.32264(17) 1.19323(17) 0.0111(5) Uani 1 1 d . . . . .
H018 H -0.097858 0.325533 1.229738 0.013 Uiso 1 1 calc R . . . .
C019 C 0.3341(3) 0.48153(17) 0.75319(17) 0.0113(6) Uani 1 1 d . . . . .
C020 C 0.3692(4) 0.66908(18) 0.38797(16) 0.0137(6) Uani 1 1 d . . . . .
H02A H 0.498147 0.640818 0.383239 0.016 Uiso 1 1 calc R . . . .
H02B H 0.379496 0.727958 0.406779 0.016 Uiso 1 1 calc R . . . .
C021 C 0.2118(3) 0.41159(17) 0.92941(17) 0.0109(5) Uani 1 1 d . U . . .
H021 H 0.089114 0.422344 0.907318 0.013 Uiso 1 1 calc R . . . .
C022 C 0.1664(3) 0.22723(18) 1.34881(18) 0.0115(6) Uani 1 1 d . . . . .
C023 C 0.2879(3) -0.04502(18) 1.38878(17) 0.0141(6) Uani 1 1 d . . . . .
H023 H 0.311720 -0.087467 1.352663 0.017 Uiso 1 1 calc R . . . .
C024 C 0.2898(3) -0.08432(18) 1.49037(18) 0.0130(6) Uani 1 1 d . . . . .
H024 H 0.315661 -0.152423 1.521402 0.016 Uiso 1 1 calc R . . . .
C025 C 0.0344(3) 0.36507(17) 1.09289(17) 0.0114(5) Uani 1 1 d . . . . .
H025 H -0.074984 0.394004 1.062610 0.014 Uiso 1 1 calc R . . . .
C026 C 0.5609(4) 0.43425(17) 0.87968(17) 0.0130(6) Uani 1 1 d . . . . .
C027 C 0.2513(3) 0.05514(18) 1.34209(17) 0.0124(5) Uani 1 1 d . . . . .
H027 H 0.251860 0.079834 1.274518 0.015 Uiso 1 1 calc R . . . .
C028 C 0.1792(4) 0.10489(19) 1.66078(18) 0.0146(6) Uani 1 1 d . . . . .
N029 N 0.7246(3) 0.42914(17) 0.89179(15) 0.0219(6) Uani 1 1 d . . . . .
C030 C 0.1799(3) 0.27515(17) 1.24094(17) 0.0110(5) Uani 1 1 d . . . . .
C031 C 0.2862(4) 0.69858(19) 0.29073(17) 0.0173(6) Uani 1 1 d . . . . .
H03A H 0.158254 0.727626 0.296160 0.021 Uiso 1 1 calc R . . . .
H03B H 0.271489 0.638654 0.274112 0.021 Uiso 1 1 calc R . . . .
C032 C 0.2108(3) 0.36559(17) 1.03538(17) 0.0107(5) Uani 1 1 d . . . . .
C033 C 0.3557(4) 0.27481(17) 1.18430(17) 0.0141(6) Uani 1 1 d . . . . .
H033 H 0.463739 0.244054 1.214787 0.017 Uiso 1 1 calc R . . . .
C034 C 0.3724(3) 0.31934(18) 1.08366(17) 0.0132(6) Uani 1 1 d . . . . .
H034 H 0.491503 0.318746 1.047499 0.016 Uiso 1 1 calc R . . . .
C035 C 0.2492(4) -0.0371(2) 1.80783(19) 0.0213(6) Uani 1 1 d . . . . .
H03C H 0.298719 0.016288 1.826541 0.026 Uiso 1 1 calc R . . . .
H03D H 0.344669 -0.090659 1.820035 0.026 Uiso 1 1 calc R . . . .
C036 C 0.0613(4) -0.07798(19) 1.87107(17) 0.0203(6) Uani 1 1 d . . . . .
H03E H 0.003850 -0.126345 1.848309 0.024 Uiso 1 1 calc R . . . .
H03F H -0.029775 -0.022999 1.865125 0.024 Uiso 1 1 calc R . . . .
C037 C 0.4173(4) 0.7745(2) 0.21014(18) 0.0247(7) Uani 1 1 d . . . . .
H03G H 0.366167 0.788035 0.148750 0.037 Uiso 1 1 calc GR . . . .
H03H H 0.545999 0.747367 0.207112 0.037 Uiso 1 1 calc GR . . . .
H03I H 0.422645 0.836161 0.223588 0.037 Uiso 1 1 calc GR . . . .
C038 C 0.0948(5) -0.1291(2) 1.9778(2) 0.0354(8) Uani 1 1 d . . . . .
H03J H 0.169838 -0.189950 1.984577 0.042 Uiso 1 1 calc R . . . .
H03K H 0.171523 -0.084167 1.996928 0.042 Uiso 1 1 calc R . . . .
C039 C -0.0906(6) -0.1568(3) 2.0460(2) 0.0495(10) Uani 1 1 d . . . . .
H03L H -0.164854 -0.203733 2.029440 0.074 Uiso 1 1 calc GR . . . .
H03M H -0.165731 -0.096951 2.039929 0.074 Uiso 1 1 calc GR . . . .
H03N H -0.059547 -0.187312 2.111982 0.074 Uiso 1 1 calc GR . . . .


_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 C008 1.370(3) . ?
O001 C020 1.432(3) . ?
O002 C028 1.217(3) . ?
O003 C013 1.224(3) . ?
N004 C013 1.405(3) . ?
N004 C028 1.397(3) . ?
N004 C035 1.472(3) . ?
C005 C017 1.400(3) . ?
C005 C022 1.381(3) . ?
C006 C007 1.416(3) . ?
C006 C011 1.415(3) . ?
C006 C012 1.418(3) . ?
C007 C013 1.469(3) . ?
C007 C024 1.384(4) . ?
C008 C009 1.397(3) . ?
C008 C015 1.394(4) . ?
C009 C010 1.376(3) . ?
C010 C019 1.398(3) . ?
C011 C022 1.441(3) . ?
C011 C027 1.420(3) . ?
C012 C017 1.379(4) . ?
C012 C028 1.479(3) . ?
C014 C019 1.488(3) . ?
C014 C021 1.344(3) . ?
C014 C026 1.435(3) . ?
C015 C016 1.394(3) . ?
C016 C019 1.395(3) . ?
C018 C025 1.377(3) . ?
C018 C030 1.401(3) . ?
C020 C031 1.515(3) . ?
C021 C032 1.462(3) . ?
C022 C030 1.483(3) . ?
C023 C024 1.401(3) . ?
C023 C027 1.368(4) . ?
C025 C032 1.402(3) . ?
C026 N029 1.160(3) . ?
C030 C033 1.395(3) . ?
C031 C037 1.517(4) . ?
C032 C034 1.408(3) . ?
C033 C034 1.383(3) . ?
C035 C036 1.511(4) . ?
C036 C038 1.520(3) . ?
C038 C039 1.506(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
C008 O001 C020 118.28(18) . . ?
C013 N004 C035 117.50(19) . . ?
C028 N004 C013 124.2(2) . . ?
C028 N004 C035 118.3(2) . . ?
C022 C005 C017 121.8(2) . . ?
C007 C006 C012 119.6(2) . . ?
C011 C006 C007 120.1(2) . . ?
C011 C006 C012 120.2(2) . . ?
C006 C007 C013 120.6(2) . . ?
C024 C007 C006 120.2(2) . . ?
C024 C007 C013 119.1(2) . . ?
O001 C008 C009 115.7(2) . . ?
O001 C008 C015 124.2(2) . . ?
C015 C008 C009 120.0(2) . . ?
C010 C009 C008 119.9(2) . . ?
C009 C010 C019 121.7(2) . . ?
C006 C011 C022 119.1(2) . . ?
C006 C011 C027 117.9(2) . . ?
C027 C011 C022 123.0(2) . . ?
C006 C012 C028 120.6(2) . . ?
C017 C012 C006 119.5(2) . . ?
C017 C012 C028 119.9(2) . . ?
O003 C013 N004 119.6(2) . . ?
O003 C013 C007 123.0(2) . . ?
N004 C013 C007 117.4(2) . . ?
C021 C014 C019 122.5(2) . . ?
C021 C014 C026 122.6(2) . . ?
C026 C014 C019 114.9(2) . . ?
C008 C015 C016 118.8(2) . . ?
C015 C016 C019 122.0(2) . . ?
C012 C017 C005 120.5(2) . . ?
C025 C018 C030 120.7(2) . . ?
C010 C019 C014 121.5(2) . . ?
C016 C019 C010 117.5(2) . . ?
C016 C019 C014 121.0(2) . . ?
O001 C020 C031 107.6(2) . . ?
C014 C021 C032 130.2(2) . . ?
C005 C022 C011 118.6(2) . . ?
C005 C022 C030 120.1(2) . . ?
C011 C022 C030 121.2(2) . . ?
C027 C023 C024 120.7(2) . . ?
C007 C024 C023 119.8(2) . . ?
C018 C025 C032 121.4(2) . . ?
N029 C026 C014 176.6(2) . . ?
C023 C027 C011 121.3(2) . . ?
O002 C028 N004 120.2(2) . . ?
O002 C028 C012 122.7(2) . . ?
N004 C028 C012 117.2(2) . . ?
C018 C030 C022 121.7(2) . . ?
C033 C030 C018 118.2(2) . . ?
C033 C030 C022 120.1(2) . . ?
C020 C031 C037 111.3(2) . . ?
C025 C032 C021 117.4(2) . . ?
C025 C032 C034 117.7(2) . . ?
C034 C032 C021 124.8(2) . . ?
C034 C033 C030 121.2(2) . . ?
C033 C034 C032 120.7(2) . . ?
N004 C035 C036 113.5(2) . . ?
C035 C036 C038 111.5(2) . . ?
C039 C038 C036 113.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
