# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_xiaojan509_10b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc257c60
_database_code_depnum_ccdc_archive 'CCDC 2003071'
loop_
_audit_author_name
_audit_author_address
'cheng xiu'
;Nanning Normal University
China
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2020-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C28 H24 Cl N O2)'
_chemical_formula_sum            'C112 H96 Cl4 N4 O8'
_chemical_formula_weight         1767.73
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.3579(8)
_cell_length_b                   13.8057(13)
_cell_length_c                   19.3031(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2227.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.034
_cell_measurement_theta_min      3.038
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.9278.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BAR
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.073
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35348
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71076
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3561
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1124
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C17(H17), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C28(H28), C4(H4), C3(H3), C1(H1), C13(H13), C2(H2), C20(H20),
 C9(H9), C26(H26), C27(H27), C11(H11), C21(H21), C12(H12), C10(H10)
2.d X=CH2 refined with riding coordinates:
 C22(H22A,H22B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl1 Cl -0.57633(7) -0.05483(5) -0.14020(4) 0.0525(2) Uani 1 d . . .
N1 N -0.3222(2) -0.28165(13) -0.29939(9) 0.0316(4) Uani 1 d . . .
O2 O -0.1502(2) -0.35841(13) -0.22455(9) 0.0447(4) Uani 1 d . . .
C24 C -0.3701(3) -0.06697(16) -0.15289(12) 0.0331(5) Uani 1 d . . .
C23 C -0.2923(3) -0.15410(15) -0.14137(11) 0.0287(5) Uani 1 d . . .
C15 C -0.2792(3) -0.32154(16) -0.23705(11) 0.0302(5) Uani 1 d . . .
C25 C -0.2905(3) 0.01624(18) -0.17307(13) 0.0435(6) Uani 1 d . . .
H25 H -0.3472 0.0733 -0.1803 0.052 Uiso 1 calc . . R
C5 C -0.4830(3) -0.25329(16) -0.29924(11) 0.0307(5) Uani 1 d . . .
C28 C -0.1265(3) -0.15274(18) -0.14972(12) 0.0377(6) Uani 1 d . . .
H28 H -0.0683 -0.2091 -0.1417 0.045 Uiso 1 calc . . R
C4 C -0.5717(3) -0.21537(18) -0.35305(13) 0.0419(6) Uani 1 d . . .
H4 H -0.5252 -0.2011 -0.3956 0.050 Uiso 1 calc . . R
C3 C -0.7332(3) -0.1995(2) -0.34099(14) 0.0516(7) Uani 1 d . . .
H3 H -0.7967 -0.1740 -0.3762 0.062 Uiso 1 calc . . R
C19 C -0.3802(3) -0.24738(16) -0.12389(10) 0.0287(5) Uani 1 d . . .
H19 H -0.4814 -0.2292 -0.1018 0.034 Uiso 1 calc . . R
C17 C -0.3584(4) -0.42025(18) -0.08905(13) 0.0488(7) Uani 1 d . . .
H17 H -0.2672 -0.4614 -0.1013 0.059 Uiso 1 calc . . R
C14 C -0.4219(3) -0.31230(15) -0.18760(10) 0.0296(5) Uani 1 d . . .
C7 C -0.2252(3) -0.28713(18) -0.36171(12) 0.0399(6) Uani 1 d . . .
H7A H -0.2833 -0.3238 -0.3964 0.048 Uiso 1 calc . . R
H7B H -0.1280 -0.3225 -0.3511 0.048 Uiso 1 calc . . R
C1 C -0.7104(3) -0.25642(19) -0.22399(13) 0.0401(6) Uani 1 d . . .
H1 H -0.7572 -0.2696 -0.1813 0.048 Uiso 1 calc . . R
C18 C -0.2930(3) -0.31656(17) -0.07407(12) 0.0402(6) Uani 1 d . . .
H18 H -0.1793 -0.3160 -0.0865 0.048 Uiso 1 calc . . R
C13 C -0.1604(3) -0.10839(18) -0.35268(14) 0.0442(6) Uani 1 d . . .
H13 H -0.1825 -0.1107 -0.3055 0.053 Uiso 1 calc . . R
C6 C -0.5492(3) -0.27233(15) -0.23432(11) 0.0296(5) Uani 1 d . . .
C2 C -0.8011(3) -0.2207(2) -0.27788(14) 0.0473(7) Uani 1 d . . .
H2 H -0.9102 -0.2107 -0.2715 0.057 Uiso 1 calc . . R
C16 C -0.4632(3) -0.40980(17) -0.15333(13) 0.0421(6) Uani 1 d . . .
H16A H -0.5754 -0.4113 -0.1405 0.050 Uiso 1 calc . . R
H16B H -0.4428 -0.4626 -0.1853 0.050 Uiso 1 calc . . R
C20 C -0.3053(5) -0.2877(2) -0.00043(15) 0.0640(9) Uani 1 d . . .
H20 H -0.2500 -0.3266 0.0308 0.077 Uiso 1 calc . . R
C8 C -0.1800(3) -0.19042(17) -0.39221(12) 0.0360(6) Uani 1 d . . .
C9 C -0.1487(4) -0.1842(2) -0.46228(14) 0.0607(8) Uani 1 d . . .
H9 H -0.1618 -0.2388 -0.4900 0.073 Uiso 1 calc . . R
C26 C -0.1282(4) 0.01436(19) -0.18233(14) 0.0494(7) Uani 1 d . . .
H26 H -0.0743 0.0696 -0.1971 0.059 Uiso 1 calc . . R
C27 C -0.0461(3) -0.06919(19) -0.16971(13) 0.0478(7) Uani 1 d . . .
H27 H 0.0646 -0.0702 -0.1745 0.057 Uiso 1 calc . . R
C11 C -0.0988(5) -0.0990(2) -0.49189(17) 0.0760(11) Uani 1 d . . .
H11 H -0.0784 -0.0962 -0.5392 0.091 Uiso 1 calc . . R
C21 C -0.4433(5) -0.4670(2) -0.03131(15) 0.0832(12) Uani 1 d . . .
H21 H -0.5341 -0.4329 -0.0180 0.100 Uiso 1 calc . . R
C12 C -0.1083(3) -0.0223(2) -0.38192(17) 0.0578(8) Uani 1 d . . .
H12 H -0.0934 0.0322 -0.3544 0.069 Uiso 1 calc . . R
C10 C -0.0790(4) -0.0183(2) -0.45171(19) 0.0685(9) Uani 1 d . . .
H10 H -0.0455 0.0395 -0.4718 0.082 Uiso 1 calc . . R
O1 O -0.3743(4) -0.22340(19) 0.02353(12) 0.0981(10) Uani 1 d . . .
C22 C -0.4237(7) -0.5380(3) 0.00244(18) 0.1174(19) Uani 1 d . . .
H22A H -0.3364 -0.5780 -0.0062 0.141 Uiso 1 calc . . R
H22B H -0.4956 -0.5536 0.0375 0.141 Uiso 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
Cl1 C24 1.749(2) . ?
N1 C15 1.371(3) . ?
N1 C5 1.400(3) . ?
N1 C7 1.452(3) . ?
O2 C15 1.216(3) . ?
C24 C23 1.385(3) . ?
C24 C25 1.383(3) . ?
C23 C28 1.396(3) . ?
C23 C19 1.520(3) . ?
C15 C14 1.533(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(4) . ?
C5 C4 1.379(3) . ?
C5 C6 1.395(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(4) . ?
C19 H19 0.9800 . ?
C19 C14 1.561(3) . ?
C19 C18 1.539(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.559(4) . ?
C17 C16 1.526(4) . ?
C17 C21 1.471(4) . ?
C14 C6 1.500(3) . ?
C14 C16 1.539(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.507(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.380(3) . ?
C1 C2 1.379(4) . ?
C18 H18 0.9800 . ?
C18 C20 1.480(4) . ?
C13 H13 0.9300 . ?
C13 C8 1.375(3) . ?
C13 C12 1.385(4) . ?
C2 H2 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20 0.9300 . ?
C20 O1 1.155(4) . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(4) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.367(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.188(5) . ?
C12 H12 0.9300 . ?
C12 C10 1.370(4) . ?
C10 H10 0.9300 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?

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
C15 N1 C5 111.22(18) . . ?
C15 N1 C7 124.03(19) . . ?
C5 N1 C7 123.51(18) . . ?
C23 C24 Cl1 121.56(17) . . ?
C25 C24 Cl1 115.70(18) . . ?
C25 C24 C23 122.7(2) . . ?
C24 C23 C28 115.9(2) . . ?
C24 C23 C19 122.97(19) . . ?
C28 C23 C19 121.1(2) . . ?
N1 C15 C14 108.01(19) . . ?
O2 C15 N1 125.1(2) . . ?
O2 C15 C14 126.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C4 C5 N1 128.3(2) . . ?
C4 C5 C6 122.3(2) . . ?
C6 C5 N1 109.27(19) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C5 C4 H4 121.4 . . ?
C5 C4 C3 117.2(2) . . ?
C3 C4 H4 121.4 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C23 C19 H19 107.2 . . ?
C23 C19 C14 114.78(17) . . ?
C23 C19 C18 115.83(18) . . ?
C14 C19 H19 107.2 . . ?
C18 C19 H19 107.2 . . ?
C18 C19 C14 103.99(18) . . ?
C18 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 105.38(18) . . ?
C21 C17 H17 107.7 . . ?
C21 C17 C18 115.6(2) . . ?
C21 C17 C16 112.4(3) . . ?
C15 C14 C19 111.37(18) . . ?
C15 C14 C16 111.67(18) . . ?
C6 C14 C15 102.01(16) . . ?
C6 C14 C19 114.89(17) . . ?
C6 C14 C16 114.91(19) . . ?
C16 C14 C19 102.33(17) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
N1 C7 C8 114.66(19) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C6 119.0(2) . . ?
C19 C18 C17 106.74(19) . . ?
C19 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C20 C18 C19 113.6(2) . . ?
C20 C18 C17 113.6(2) . . ?
C20 C18 H18 107.5 . . ?
C8 C13 H13 119.4 . . ?
C8 C13 C12 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C5 C6 C14 109.16(19) . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 C14 131.6(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C17 C16 C14 107.67(19) . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
C14 C16 H16A 110.2 . . ?
C14 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C18 C20 H20 115.6 . . ?
O1 C20 C18 128.8(3) . . ?
O1 C20 H20 115.6 . . ?
C13 C8 C7 122.9(2) . . ?
C13 C8 C9 118.0(2) . . ?
C9 C8 C7 119.0(2) . . ?
C8 C9 H9 119.4 . . ?
C11 C9 C8 121.3(3) . . ?
C11 C9 H9 119.4 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C9 C11 H11 120.0 . . ?
C10 C11 C9 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C17 C21 H21 112.3 . . ?
C22 C21 C17 135.3(5) . . ?
C22 C21 H21 112.3 . . ?
C13 C12 H12 120.3 . . ?
C10 C12 C13 119.4(3) . . ?
C10 C12 H12 120.3 . . ?
C11 C10 C12 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C12 C10 H10 119.9 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C24 C23 C28 -176.60(17) . . . . ?
Cl1 C24 C23 C19 6.1(3) . . . . ?
Cl1 C24 C25 C26 178.2(2) . . . . ?
N1 C15 C14 C19 -117.33(19) . . . . ?
N1 C15 C14 C6 5.7(2) . . . . ?
N1 C15 C14 C16 128.95(19) . . . . ?
N1 C5 C4 C3 175.5(2) . . . . ?
N1 C5 C6 C14 2.4(2) . . . . ?
N1 C5 C6 C1 -175.4(2) . . . . ?
N1 C7 C8 C13 29.8(3) . . . . ?
N1 C7 C8 C9 -153.6(2) . . . . ?
O2 C15 C14 C19 63.4(3) . . . . ?
O2 C15 C14 C6 -173.5(2) . . . . ?
O2 C15 C14 C16 -50.3(3) . . . . ?
C24 C23 C28 C27 -1.2(3) . . . . ?
C24 C23 C19 C14 92.9(3) . . . . ?
C24 C23 C19 C18 -145.8(2) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C23 C28 C27 C26 -0.5(4) . . . . ?
C23 C19 C14 C15 45.1(2) . . . . ?
C23 C19 C14 C6 -70.2(2) . . . . ?
C23 C19 C14 C16 164.57(19) . . . . ?
C23 C19 C18 C17 -154.8(2) . . . . ?
C23 C19 C18 C20 79.1(3) . . . . ?
C15 N1 C5 C4 -176.3(2) . . . . ?
C15 N1 C5 C6 1.6(2) . . . . ?
C15 N1 C7 C8 -122.0(2) . . . . ?
C15 C14 C6 C5 -4.8(2) . . . . ?
C15 C14 C6 C1 172.5(2) . . . . ?
C15 C14 C16 C17 86.1(2) . . . . ?
C25 C24 C23 C28 1.5(3) . . . . ?
C25 C24 C23 C19 -175.8(2) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C5 N1 C15 O2 174.5(2) . . . . ?
C5 N1 C15 C14 -4.7(2) . . . . ?
C5 N1 C7 C8 71.8(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C28 C23 C19 C14 -84.2(3) . . . . ?
C28 C23 C19 C18 37.0(3) . . . . ?
C4 C5 C6 C14 -179.6(2) . . . . ?
C4 C5 C6 C1 2.6(3) . . . . ?
C4 C3 C2 C1 1.5(4) . . . . ?
C19 C23 C28 C27 176.1(2) . . . . ?
C19 C14 C6 C5 115.8(2) . . . . ?
C19 C14 C6 C1 -66.8(3) . . . . ?
C19 C14 C16 C17 -33.1(2) . . . . ?
C19 C18 C20 O1 2.6(5) . . . . ?
C17 C18 C20 O1 -119.7(4) . . . . ?
C14 C19 C18 C17 -27.9(2) . . . . ?
C14 C19 C18 C20 -154.0(2) . . . . ?
C7 N1 C15 O2 6.9(4) . . . . ?
C7 N1 C15 C14 -172.4(2) . . . . ?
C7 N1 C5 C4 -8.5(4) . . . . ?
C7 N1 C5 C6 169.3(2) . . . . ?
C7 C8 C9 C11 -176.4(3) . . . . ?
C18 C19 C14 C15 -82.4(2) . . . . ?
C18 C19 C14 C6 162.23(19) . . . . ?
C18 C19 C14 C16 37.0(2) . . . . ?
C18 C17 C16 C14 16.2(3) . . . . ?
C18 C17 C21 C22 -118.2(5) . . . . ?
C13 C8 C9 C11 0.3(5) . . . . ?
C13 C12 C10 C11 -0.9(5) . . . . ?
C6 C5 C4 C3 -2.1(4) . . . . ?
C6 C14 C16 C17 -158.3(2) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C14 -178.2(2) . . . . ?
C16 C17 C18 C19 7.6(3) . . . . ?
C16 C17 C18 C20 133.6(3) . . . . ?
C16 C17 C21 C22 120.8(5) . . . . ?
C16 C14 C6 C5 -125.8(2) . . . . ?
C16 C14 C6 C1 51.5(3) . . . . ?
C8 C13 C12 C10 1.4(4) . . . . ?
C8 C9 C11 C10 0.1(6) . . . . ?
C9 C11 C10 C12 0.2(6) . . . . ?
C21 C17 C18 C19 -117.1(3) . . . . ?
C21 C17 C18 C20 8.9(4) . . . . ?
C21 C17 C16 C14 142.9(2) . . . . ?
C12 C13 C8 C7 175.6(2) . . . . ?
C12 C13 C8 C9 -1.0(4) . . . . ?

_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_xiao1122_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2007712'
loop_
_audit_author_name
_audit_author_address
'cheng xiu'
;Nanning Normal University
China
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2020-04-27
_chemical_formula_sum            'C112 H96 Cl4 N4 O8'
_chemical_formula_weight         1767.730
_refine_ls_R_factor_all          0.131
_cell_length_a                   9.5170(5)
_cell_length_b                   16.0000(8)
_cell_length_c                   14.7989(8)
_cell_angle_alpha                90.000
_cell_angle_beta                 97.614(2)
_cell_angle_gamma                90.000
_cell_volume                     2233.6(2)
_cell_formula_units_Z            1
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cl ? 1.200
O ? 1.200
C ? 1.200
N ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cl1 Cl 0.5943(1) 0.1498(0) 0.4844(0) 1.000 4 e ? d Uani 0.0748(3)
O2 O 0.9951(2) 0.2845(1) 0.2869(1) 1.000 4 e ? d Uani 0.0562(5)
C7 C 1.0040(2) 0.1321(1) 0.2952(1) 1.000 4 e ? d Uani 0.0343(5)
N1 N 0.8339(2) 0.2124(1) 0.3587(1) 1.000 4 e ? d Uani 0.0388(4)
C6 C 0.9063(2) 0.0773(1) 0.3417(1) 1.000 4 e ? d Uani 0.0350(5)
C23 C 1.2104(2) 0.0449(1) 0.2746(2) 1.000 4 e ? d Uani 0.0422(5)
H23 H 1.1973 -0.0069 0.3077 1.000 4 e ? calc Uiso 0.05100
C5 C 0.8102(2) 0.1281(1) 0.3797(1) 1.000 4 e ? d Uani 0.0363(5)
C21 C 0.8676(2) 0.1212(1) 0.1300(1) 1.000 4 e ? d Uani 0.0381(5)
C25 C 1.0067(2) 0.1210(1) 0.1910(1) 1.000 4 e ? d Uani 0.0364(5)
H25 H 1.0596 0.1689 0.1720 1.000 4 e ? calc Uiso 0.04400
C10 C 0.6057(2) 0.2882(1) 0.3138(2) 1.000 4 e ? d Uani 0.0398(5)
C9 C 0.7477(2) 0.2858(1) 0.3733(2) 1.000 4 e ? d Uani 0.0478(6)
H9A H 0.8005 0.3357 0.3617 1.000 4 e ? calc Uiso 0.05700
H9B H 0.7319 0.2871 0.4366 1.000 4 e ? calc Uiso 0.05700
C8 C 0.9492(2) 0.2192(1) 0.3121(2) 1.000 4 e ? d Uani 0.0383(5)
C24 C 1.1021(2) 0.0451(1) 0.1845(1) 1.000 4 e ? d Uani 0.0405(5)
H24 H 1.0433 -0.0052 0.1846 1.000 4 e ? calc Uiso 0.04900
C12 C 0.3591(3) 0.3253(1) 0.2949(2) 1.000 4 e ? d Uani 0.0530(6)
H12 H 0.2812 0.3464 0.3193 1.000 4 e ? calc Uiso 0.06400
C1 C 0.9079(2) -0.0078(1) 0.3556(2) 1.000 4 e ? d Uani 0.0466(6)
H1 H 0.9722 -0.0414 0.3303 1.000 4 e ? calc Uiso 0.05600
C4 C 0.7165(2) 0.0921(2) 0.4326(2) 1.000 4 e ? d Uani 0.0471(6)
C22 C 1.1618(2) 0.1186(1) 0.3303(2) 1.000 4 e ? d Uani 0.0430(5)
H22A H 1.1744 0.1052 0.3948 1.000 4 e ? calc Uiso 0.05200
H22B H 1.2161 0.1685 0.3211 1.000 4 e ? calc Uiso 0.05200
C11 C 0.4884(2) 0.3196(1) 0.3485(2) 1.000 4 e ? d Uani 0.0473(6)
H11 H 0.4970 0.3370 0.4089 1.000 4 e ? calc Uiso 0.05700
C2 C 0.8123(3) -0.0426(2) 0.4076(2) 1.000 4 e ? d Uani 0.0583(7)
H2 H 0.8122 -0.1001 0.4170 1.000 4 e ? calc Uiso 0.07000
C15 C 0.5898(3) 0.2627(2) 0.2240(2) 1.000 4 e ? d Uani 0.0514(6)
H15 H 0.6670 0.2408 0.1995 1.000 4 e ? calc Uiso 0.06200
C3 C 0.7177(3) 0.0069(2) 0.4457(2) 1.000 4 e ? d Uani 0.0595(7)
H3 H 0.6541 -0.0173 0.4806 1.000 4 e ? calc Uiso 0.07100
C20 C 0.8342(3) 0.1870(2) 0.0702(2) 1.000 4 e ? d Uani 0.0536(6)
H20 H 0.8983 0.2307 0.0686 1.000 4 e ? calc Uiso 0.06400
C16 C 0.7688(3) 0.0578(2) 0.1303(2) 1.000 4 e ? d Uani 0.0550(7)
H16 H 0.7885 0.0122 0.1689 1.000 4 e ? calc Uiso 0.06600
C13 C 0.3450(3) 0.3003(1) 0.2060(2) 1.000 4 e ? d Uani 0.0558(7)
H13 H 0.2576 0.3042 0.1698 1.000 4 e ? calc Uiso 0.06700
O1 O 1.1760(3) 0.1005(2) 0.0493(2) 1.000 4 e ? d Uani 0.1064(9)
C28 C 1.1718(3) 0.0439(2) 0.1000(2) 1.000 4 e ? d Uani 0.0664(8)
H28 H 1.2156 -0.0055 0.0861 1.000 4 e ? calc Uiso 0.08000
C14 C 0.4605(3) 0.2694(2) 0.1704(2) 1.000 4 e ? d Uani 0.0596(7)
H14 H 0.4514 0.2529 0.1096 1.000 4 e ? calc Uiso 0.07200
C26 C 1.3621(3) 0.0505(2) 0.2599(2) 1.000 4 e ? d Uani 0.0588(7)
H26 H 1.3933 0.1012 0.2391 1.000 4 e ? calc Uiso 0.07100
C17 C 0.6410(3) 0.0615(2) 0.0736(2) 1.000 4 e ? d Uani 0.0712(8)
H17 H 0.5744 0.0193 0.0759 1.000 4 e ? calc Uiso 0.08500
C19 C 0.7074(3) 0.1888(2) 0.0129(2) 1.000 4 e ? d Uani 0.0712(8)
H19 H 0.6876 0.2332 -0.0272 1.000 4 e ? calc Uiso 0.08500
C18 C 0.6119(3) 0.1265(2) 0.0146(2) 1.000 4 e ? d Uani 0.0743(9)
H18 H 0.5267 0.1280 -0.0242 1.000 4 e ? calc Uiso 0.08900
C27 C 1.4539(3) -0.0094(3) 0.2738(3) 1.000 4 e ? d Uani 0.0771(9)
H27A H 1.423(3) -0.063(2) 0.295(2) 1.000 4 e ? d Uiso 0.098(12)
H27B H 1.545(3) 0.000(2) 0.267(2) 1.000 4 e ? d Uiso 0.097(11)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . . 1.741(2) no
O2 C8 . . 1.210(2) no
C7 C6 . . 1.509(3) no
C7 C25 . . 1.555(3) no
C7 C8 . . 1.521(3) no
C7 C22 . . 1.538(3) no
N1 C5 . . 1.410(3) no
N1 C9 . . 1.465(3) no
N1 C8 . . 1.375(3) no
C6 C5 . . 1.396(3) no
C6 C1 . . 1.377(3) no
C23 H23 . . 0.9800 no
C23 C24 . . 1.572(3) no
C23 C22 . . 1.544(3) no
C23 C26 . . 1.491(3) no
C5 C4 . . 1.387(3) no
C21 C25 . . 1.500(3) no
C21 C20 . . 1.386(3) no
C21 C16 . . 1.383(3) no
C25 H25 . . 0.9800 no
C25 C24 . . 1.527(3) no
C10 C9 . . 1.512(3) no
C10 C11 . . 1.384(3) no
C10 C15 . . 1.379(3) no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C24 H24 . . 0.9800 no
C24 C28 . . 1.492(3) no
C12 H12 . . 0.9300 no
C12 C11 . . 1.375(3) no
C12 C13 . . 1.364(4) no
C1 H1 . . 0.9300 no
C1 C2 . . 1.384(3) no
C4 C3 . . 1.377(3) no
C22 H22A . . 0.9700 no
C22 H22B . . 0.9700 no
C11 H11 . . 0.9300 no
C2 H2 . . 0.9300 no
C2 C3 . . 1.375(3) no
C15 H15 . . 0.9300 no
C15 C14 . . 1.378(3) no
C3 H3 . . 0.9300 no
C20 H20 . . 0.9300 no
C20 C19 . . 1.380(4) no
C16 H16 . . 0.9300 no
C16 C17 . . 1.384(4) no
C13 H13 . . 0.9300 no
C13 C14 . . 1.373(4) no
O1 C28 . . 1.179(3) no
C28 H28 . . 0.9300 no
C14 H14 . . 0.9300 no
C26 H26 . . 0.9300 no
C26 C27 . . 1.295(4) no
C17 H17 . . 0.9300 no
C17 C18 . . 1.362(4) no
C19 H19 . . 0.9300 no
C19 C18 . . 1.352(4) no
C18 H18 . . 0.9300 no
C27 H27A . . 0.98(3) no
C27 H27B . . 0.90(3) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C7 C25 . . . 118.53(16) no
C6 C7 C8 . . . 102.21(16) no
C6 C7 C22 . . . 113.43(17) no
C8 C7 C25 . . . 108.60(16) no
C8 C7 C22 . . . 114.47(17) no
C22 C7 C25 . . . 100.11(16) no
C5 N1 C9 . . . 128.75(18) no
C8 N1 C5 . . . 110.36(16) no
C8 N1 C9 . . . 120.65(18) no
C5 C6 C7 . . . 108.82(17) no
C1 C6 C7 . . . 130.33(19) no
C1 C6 C5 . . . 120.67(19) no
C24 C23 H23 . . . 108.20 no
C22 C23 H23 . . . 108.20 no
C22 C23 C24 . . . 104.05(16) no
C26 C23 H23 . . . 108.20 no
C26 C23 C24 . . . 114.5(2) no
C26 C23 C22 . . . 113.34(19) no
C6 C5 N1 . . . 109.59(18) no
C4 C5 N1 . . . 130.9(2) no
C4 C5 C6 . . . 119.4(2) no
C20 C21 C25 . . . 119.7(2) no
C16 C21 C25 . . . 122.9(2) no
C16 C21 C20 . . . 117.4(2) no
C7 C25 H25 . . . 105.80 no
C21 C25 C7 . . . 117.88(16) no
C21 C25 H25 . . . 105.80 no
C21 C25 C24 . . . 116.67(18) no
C24 C25 C7 . . . 103.95(15) no
C24 C25 H25 . . . 105.80 no
C11 C10 C9 . . . 119.7(2) no
C15 C10 C9 . . . 121.9(2) no
C15 C10 C11 . . . 118.3(2) no
N1 C9 C10 . . . 114.15(17) no
N1 C9 H9A . . . 108.70 no
N1 C9 H9B . . . 108.70 no
C10 C9 H9A . . . 108.70 no
C10 C9 H9B . . . 108.70 no
H9A C9 H9B . . . 107.60 no
O2 C8 C7 . . . 126.5(2) no
O2 C8 N1 . . . 124.57(19) no
N1 C8 C7 . . . 108.90(18) no
C23 C24 H24 . . . 107.90 no
C25 C24 C23 . . . 106.06(16) no
C25 C24 H24 . . . 107.90 no
C28 C24 C23 . . . 113.36(19) no
C28 C24 C25 . . . 113.40(18) no
C28 C24 H24 . . . 107.90 no
C11 C12 H12 . . . 119.90 no
C13 C12 H12 . . . 119.90 no
C13 C12 C11 . . . 120.2(2) no
C6 C1 H1 . . . 120.50 no
C6 C1 C2 . . . 119.0(2) no
C2 C1 H1 . . . 120.50 no
C5 C4 Cl1 . . . 123.06(18) no
C3 C4 Cl1 . . . 117.16(18) no
C3 C4 C5 . . . 119.8(2) no
C7 C22 C23 . . . 105.94(17) no
C7 C22 H22A . . . 110.50 no
C7 C22 H22B . . . 110.50 no
C23 C22 H22A . . . 110.50 no
C23 C22 H22B . . . 110.50 no
H22A C22 H22B . . . 108.70 no
C10 C11 H11 . . . 119.50 no
C12 C11 C10 . . . 121.0(2) no
C12 C11 H11 . . . 119.50 no
C1 C2 H2 . . . 119.60 no
C3 C2 C1 . . . 120.7(2) no
C3 C2 H2 . . . 119.60 no
C10 C15 H15 . . . 119.70 no
C14 C15 C10 . . . 120.5(2) no
C14 C15 H15 . . . 119.70 no
C4 C3 H3 . . . 119.80 no
C2 C3 C4 . . . 120.4(2) no
C2 C3 H3 . . . 119.80 no
C21 C20 H20 . . . 119.50 no
C19 C20 C21 . . . 121.1(3) no
C19 C20 H20 . . . 119.50 no
C21 C16 H16 . . . 119.70 no
C21 C16 C17 . . . 120.6(2) no
C17 C16 H16 . . . 119.70 no
C12 C13 H13 . . . 120.20 no
C12 C13 C14 . . . 119.6(2) no
C14 C13 H13 . . . 120.20 no
C24 C28 H28 . . . 117.30 no
O1 C28 C24 . . . 125.4(2) no
O1 C28 H28 . . . 117.30 no
C15 C14 H14 . . . 119.80 no
C13 C14 C15 . . . 120.4(2) no
C13 C14 H14 . . . 119.80 no
C23 C26 H26 . . . 117.30 no
C27 C26 C23 . . . 125.4(3) no
C27 C26 H26 . . . 117.30 no
C16 C17 H17 . . . 119.70 no
C18 C17 C16 . . . 120.6(3) no
C18 C17 H17 . . . 119.70 no
C20 C19 H19 . . . 119.70 no
C18 C19 C20 . . . 120.6(3) no
C18 C19 H19 . . . 119.70 no
C17 C18 H18 . . . 120.20 no
C19 C18 C17 . . . 119.6(3) no
C19 C18 H18 . . . 120.20 no
C26 C27 H27A . . . 118.4(19) no
C26 C27 H27B . . . 120.(2) no
H27A C27 H27B . . . 121.(3) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 C4 C3 C2 . . . . -179.4(2) no
C7 C6 C5 N1 . . . . 2.2(2) no
C7 C6 C5 C4 . . . . -174.79(18) no
C7 C6 C1 C2 . . . . 174.5(2) no
C7 C25 C24 C23 . . . . -29.5(2) no
C7 C25 C24 C28 . . . . -154.6(2) no
N1 C5 C4 Cl1 . . . . 2.9(3) no
N1 C5 C4 C3 . . . . -177.4(2) no
C6 C7 C25 C21 . . . . 50.4(3) no
C6 C7 C25 C24 . . . . -80.5(2) no
C6 C7 C8 O2 . . . . -179.8(2) no
C6 C7 C8 N1 . . . . -1.9(2) no
C6 C7 C22 C23 . . . . 85.9(2) no
C6 C5 C4 Cl1 . . . . 179.06(16) no
C6 C5 C4 C3 . . . . -1.2(3) no
C6 C1 C2 C3 . . . . -0.5(4) no
C23 C24 C28 O1 . . . . -108.5(3) no
C5 N1 C9 C10 . . . . -68.5(3) no
C5 N1 C8 O2 . . . . -178.7(2) no
C5 N1 C8 C7 . . . . 3.3(2) no
C5 C6 C1 C2 . . . . 0.1(3) no
C5 C4 C3 C2 . . . . 0.8(4) no
C21 C25 C24 C23 . . . . -161.13(17) no
C21 C25 C24 C28 . . . . 73.8(3) no
C21 C20 C19 C18 . . . . 0.8(4) no
C21 C16 C17 C18 . . . . 1.9(4) no
C25 C7 C6 C5 . . . . -119.47(19) no
C25 C7 C6 C1 . . . . 65.7(3) no
C25 C7 C8 O2 . . . . -53.8(3) no
C25 C7 C8 N1 . . . . 124.16(18) no
C25 C7 C22 C23 . . . . -41.4(2) no
C25 C21 C20 C19 . . . . 179.7(2) no
C25 C21 C16 C17 . . . . 179.0(2) no
C25 C24 C28 O1 . . . . 12.5(4) no
C10 C15 C14 C13 . . . . -1.1(4) no
C9 N1 C5 C6 . . . . 170.86(18) no
C9 N1 C5 C4 . . . . -12.7(3) no
C9 N1 C8 O2 . . . . 6.4(3) no
C9 N1 C8 C7 . . . . -171.55(17) no
C9 C10 C11 C12 . . . . 177.5(2) no
C9 C10 C15 C14 . . . . -176.8(2) no
C8 C7 C6 C5 . . . . -0.2(2) no
C8 C7 C6 C1 . . . . -175.1(2) no
C8 C7 C25 C21 . . . . -65.5(2) no
C8 C7 C25 C24 . . . . 163.56(16) no
C8 C7 C22 C23 . . . . -157.29(18) no
C8 N1 C5 C6 . . . . -3.5(2) no
C8 N1 C5 C4 . . . . 173.0(2) no
C8 N1 C9 C10 . . . . 105.4(2) no
C24 C23 C22 C7 . . . . 23.7(2) no
C24 C23 C26 C27 . . . . -109.5(3) no
C12 C13 C14 C15 . . . . 0.7(4) no
C1 C6 C5 N1 . . . . 177.62(18) no
C1 C6 C5 C4 . . . . 0.7(3) no
C1 C2 C3 C4 . . . . 0.0(4) no
C22 C7 C6 C5 . . . . 123.58(19) no
C22 C7 C6 C1 . . . . -51.3(3) no
C22 C7 C25 C21 . . . . 174.19(18) no
C22 C7 C25 C24 . . . . 43.29(19) no
C22 C7 C8 O2 . . . . 57.1(3) no
C22 C7 C8 N1 . . . . -124.95(19) no
C22 C23 C24 C25 . . . . 3.8(2) no
C22 C23 C24 C28 . . . . 128.9(2) no
C22 C23 C26 C27 . . . . 131.3(3) no
C11 C10 C9 N1 . . . . 143.6(2) no
C11 C10 C15 C14 . . . . 0.8(3) no
C11 C12 C13 C14 . . . . -0.1(4) no
C15 C10 C9 N1 . . . . -38.9(3) no
C15 C10 C11 C12 . . . . -0.1(3) no
C20 C21 C25 C7 . . . . 111.5(2) no
C20 C21 C25 C24 . . . . -123.6(2) no
C20 C21 C16 C17 . . . . -1.0(3) no
C20 C19 C18 C17 . . . . 0.1(4) no
C16 C21 C25 C7 . . . . -68.5(3) no
C16 C21 C25 C24 . . . . 56.4(3) no
C16 C21 C20 C19 . . . . -0.3(3) no
C16 C17 C18 C19 . . . . -1.5(4) no
C13 C12 C11 C10 . . . . -0.2(4) no
C26 C23 C24 C25 . . . . -120.4(2) no
C26 C23 C24 C28 . . . . 4.6(3) no
C26 C23 C22 C7 . . . . 148.77(19) no
####################################################################### 
# 
# 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_ja
_database_code_depnum_ccdc_archive 'CCDC 2007726'
loop_
_audit_author_name
_audit_author_address
'cheng xiu'
;Nanning Normal University
China
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0.89 H0.83 N0.03 O0.09'
_chemical_formula_weight         13.46

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'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.6247(4)
_cell_length_b                   14.0350(6)
_cell_length_c                   19.2606(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2331.45(18)
_cell_formula_units_Z            130
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4052
_cell_measurement_theta_min      5.57
_cell_measurement_theta_max      66.58

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            22285
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.57
_diffrn_reflns_theta_max         66.58
_reflns_number_total             4052
_reflns_number_gt                3530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0704P)²+0.2588P] 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   -0.2(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4052
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C58 C -0.7698(2) -0.16017(14) -0.13768(10) 0.0474(5) Uani 1 1 d . . .
O31 O -0.6296(2) -0.35611(12) -0.22652(9) 0.0703(5) Uani 1 1 d . . .
C41 C -0.9616(3) -0.25565(13) -0.29428(10) 0.0482(5) Uani 1 1 d . . .
N35 N -0.8043(2) -0.28045(11) -0.29735(8) 0.0502(4) Uani 1 1 d . . .
O33 O -1.0140(2) -0.08811(11) -0.13076(9) 0.0649(4) Uani 1 1 d . . .
C59 C -0.8606(3) -0.07920(14) -0.14716(10) 0.0499(5) Uani 1 1 d . . .
C43 C -0.7568(3) -0.32130(14) -0.23630(10) 0.0499(5) Uani 1 1 d . . .
C45 C -0.6806(3) -0.18248(16) -0.38983(11) 0.0585(5) Uani 1 1 d . . .
C61 C -0.6419(4) 0.01310(19) -0.18296(15) 0.0775(8) Uani 1 1 d . . .
H61 H -0.5997 0.0699 -0.1992 0.093 Uiso 1 1 calc R . .
C42 C -1.0202(3) -0.27622(14) -0.22861(9) 0.0470(4) Uani 1 1 d . . .
C39 C -1.2097(4) -0.2048(2) -0.33148(14) 0.0753(7) Uani 1 1 d . . .
H39 H -1.2747 -0.1804 -0.3657 0.090 Uiso 1 1 calc R . .
C54 C -0.8462(3) -0.25457(13) -0.12015(9) 0.0461(4) Uani 1 1 d . . .
H54 H -0.9422 -0.2401 -0.0951 0.055 Uiso 1 1 calc R . .
C37 C -1.1746(3) -0.26177(18) -0.21485(12) 0.0618(6) Uani 1 1 d . . .
H37 H -1.2150 -0.2755 -0.1712 0.074 Uiso 1 1 calc R . .
C63 C -0.6128(3) -0.15044(18) -0.14910(14) 0.0658(6) Uani 1 1 d . . .
H63 H -0.5477 -0.2022 -0.1415 0.079 Uiso 1 1 calc R . .
C44 C -0.7111(3) -0.28004(16) -0.36000(12) 0.0632(6) Uani 1 1 d . . .
H44A H -0.7630 -0.3183 -0.3949 0.076 Uiso 1 1 calc R . .
H44B H -0.6124 -0.3102 -0.3500 0.076 Uiso 1 1 calc R . .
C50 C -0.8912(3) -0.31607(13) -0.18436(10) 0.0473(4) Uani 1 1 d . . .
C60 C -0.7962(3) 0.00658(16) -0.17018(13) 0.0656(6) Uani 1 1 d . . .
H60 H -0.8596 0.0595 -0.1768 0.079 Uiso 1 1 calc R . .
C51 C -0.9261(3) -0.41335(15) -0.15140(12) 0.0639(6) Uani 1 1 d . . .
H51A H -1.0342 -0.4169 -0.1378 0.077 Uiso 1 1 calc R . .
H51B H -0.9052 -0.4641 -0.1843 0.077 Uiso 1 1 calc R . .
C40 C -1.0543(3) -0.21881(18) -0.34624(12) 0.0651(6) Uani 1 1 d . . .
H40 H -1.0137 -0.2039 -0.3896 0.078 Uiso 1 1 calc R . .
C46 C -0.6556(4) -0.10477(18) -0.34883(15) 0.0750(7) Uani 1 1 d . . .
H46 H -0.6591 -0.1111 -0.3008 0.090 Uiso 1 1 calc R . .
C55 C -0.9087(6) -0.4655(3) -0.02907(15) 0.1076(13) Uani 1 1 d . . .
H55A H -0.9866 -0.4267 -0.0113 0.129 Uiso 1 1 calc R . .
C52 C -0.8212(4) -0.42359(16) -0.08759(12) 0.0723(7) Uani 1 1 d . . .
H52 H -0.7360 -0.4668 -0.0994 0.087 Uiso 1 1 calc R . .
C53 C -0.7523(3) -0.32272(15) -0.07476(11) 0.0611(6) Uani 1 1 d . . .
H53 H -0.6455 -0.3228 -0.0920 0.073 Uiso 1 1 calc R . .
C38 C -1.2701(3) -0.2263(2) -0.26727(14) 0.0720(7) Uani 1 1 d . . .
H38 H -1.3751 -0.2170 -0.2587 0.086 Uiso 1 1 calc R . .
C49 C -0.6731(6) -0.1720(2) -0.46082(15) 0.1034(12) Uani 1 1 d . . .
H49 H -0.6894 -0.2243 -0.4896 0.124 Uiso 1 1 calc R . .
C62 C -0.5491(4) -0.0637(2) -0.17197(17) 0.0832(9) Uani 1 1 d . . .
H62 H -0.4429 -0.0589 -0.1796 0.100 Uiso 1 1 calc R . .
C57 C -0.7479(4) -0.29615(19) 0.00009(14) 0.0820(9) Uani 1 1 d . . .
H57 H -0.6822 -0.3316 0.0284 0.098 Uiso 1 1 calc R . .
O34 O -0.8191(4) -0.23470(18) 0.02725(10) 0.1154(10) Uani 1 1 d . . .
C64 C -1.1160(4) -0.0143(2) -0.1473(2) 0.0952(10) Uani 1 1 d . . .
H64A H -1.1207 -0.0070 -0.1968 0.143 Uiso 1 1 calc R . .
H64B H -1.0801 0.0439 -0.1266 0.143 Uiso 1 1 calc R . .
H64C H -1.2174 -0.0292 -0.1298 0.143 Uiso 1 1 calc R . .
C47 C -0.6248(4) -0.0161(2) -0.3782(2) 0.0959(10) Uani 1 1 d . . .
H47 H -0.6097 0.0368 -0.3498 0.115 Uiso 1 1 calc R . .
C48 C -0.6414(7) -0.0841(3) -0.4892(2) 0.1377(19) Uani 1 1 d . . .
H48 H -0.6367 -0.0774 -0.5372 0.165 Uiso 1 1 calc R . .
C65 C -0.6169(6) -0.0072(3) -0.4479(2) 0.1141(14) Uani 1 1 d . . .
H65 H -0.5947 0.0517 -0.4677 0.137 Uiso 1 1 calc R . .
C56 C -0.8955(8) -0.5438(3) 0.00037(19) 0.1385(19) Uani 1 1 d D . .
H56A H -0.8203 -0.5869 -0.0143 0.208 Uiso 1 1 calc R . .
H56B H -0.9609 -0.5595 0.0370 0.208 Uiso 1 1 calc RD . .


_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
C58 C63 1.379(3) . ?
C58 C59 1.392(3) . ?
C58 C54 1.518(3) . ?
O31 C43 1.215(3) . ?
C41 C40 1.381(3) . ?
C41 C42 1.393(3) . ?
C41 N35 1.402(3) . ?
N35 C43 1.371(3) . ?
N35 C44 1.450(3) . ?
O33 C59 1.366(3) . ?
O33 C64 1.395(3) . ?
C59 C60 1.398(3) . ?
C43 C50 1.533(3) . ?
C45 C46 1.364(4) . ?
C45 C49 1.376(4) . ?
C45 C44 1.508(3) . ?
C61 C60 1.357(4) . ?
C61 C62 1.359(5) . ?
C61 H61 0.9300 . ?
C42 C37 1.373(4) . ?
C42 C50 1.510(3) . ?
C39 C38 1.375(4) . ?
C39 C40 1.385(4) . ?
C39 H39 0.9300 . ?
C54 C53 1.528(3) . ?
C54 C50 1.557(3) . ?
C54 H54 0.9800 . ?
C37 C38 1.395(4) . ?
C37 H37 0.9300 . ?
C63 C62 1.406(4) . ?
C63 H63 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C50 C51 1.536(3) . ?
C60 H60 0.9300 . ?
C51 C52 1.533(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C40 H40 0.9300 . ?
C46 C47 1.392(4) . ?
C46 H46 0.9300 . ?
C55 C56 1.243(5) . ?
C55 C52 1.478(4) . ?
C55 H55A 0.9300 . ?
C52 C53 1.555(3) . ?
C52 H52 0.9800 . ?
C53 C57 1.490(4) . ?
C53 H53 0.9800 . ?
C38 H38 0.9300 . ?
C49 C48 1.377(5) . ?
C49 H49 0.9300 . ?
C62 H62 0.9300 . ?
C57 O34 1.181(4) . ?
C57 H57 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C47 C65 1.351(6) . ?
C47 H47 0.9300 . ?
C48 C65 1.358(6) . ?
C48 H48 0.9300 . ?
C65 H65 0.9300 . ?
C56 H56A 0.9300 . ?
C56 H56B 0.9300 . ?

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
C63 C58 C59 116.8(2) . . ?
C63 C58 C54 123.2(2) . . ?
C59 C58 C54 119.87(19) . . ?
C40 C41 C42 121.7(2) . . ?
C40 C41 N35 128.5(2) . . ?
C42 C41 N35 109.79(17) . . ?
C43 N35 C41 110.92(17) . . ?
C43 N35 C44 123.36(19) . . ?
C41 N35 C44 124.79(19) . . ?
C59 O33 C64 119.3(2) . . ?
O33 C59 C58 116.08(18) . . ?
O33 C59 C60 122.4(2) . . ?
C58 C59 C60 121.4(2) . . ?
O31 C43 N35 124.8(2) . . ?
O31 C43 C50 126.90(19) . . ?
N35 C43 C50 108.29(18) . . ?
C46 C45 C49 118.9(3) . . ?
C46 C45 C44 122.2(2) . . ?
C49 C45 C44 118.9(2) . . ?
C60 C61 C62 119.7(2) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C37 C42 C41 119.82(19) . . ?
C37 C42 C50 131.38(19) . . ?
C41 C42 C50 108.76(18) . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C58 C54 C53 116.37(19) . . ?
C58 C54 C50 114.54(15) . . ?
C53 C54 C50 103.85(15) . . ?
C58 C54 H54 107.2 . . ?
C53 C54 H54 107.2 . . ?
C50 C54 H54 107.2 . . ?
C42 C37 C38 119.0(2) . . ?
C42 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C58 C63 C62 121.3(3) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
N35 C44 C45 114.67(18) . . ?
N35 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
N35 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C42 C50 C43 101.94(15) . . ?
C42 C50 C51 114.71(19) . . ?
C43 C50 C51 112.06(18) . . ?
C42 C50 C54 115.27(16) . . ?
C43 C50 C54 110.88(17) . . ?
C51 C50 C54 102.33(15) . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C52 C51 C50 107.41(19) . . ?
C52 C51 H51A 110.2 . . ?
C50 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
C50 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C41 C40 C39 117.7(2) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C56 C55 C52 130.8(5) . . ?
C56 C55 H55A 114.6 . . ?
C52 C55 H55A 114.6 . . ?
C55 C52 C51 110.4(3) . . ?
C55 C52 C53 115.8(2) . . ?
C51 C52 C53 105.51(17) . . ?
C55 C52 H52 108.3 . . ?
C51 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C57 C53 C54 114.3(2) . . ?
C57 C53 C52 113.1(2) . . ?
C54 C53 C52 106.06(19) . . ?
C57 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C52 C53 H53 107.7 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C48 C49 C45 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C45 C49 H49 120.0 . . ?
C61 C62 C63 120.4(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
O34 C57 C53 126.7(3) . . ?
O34 C57 H57 116.6 . . ?
C53 C57 H57 116.6 . . ?
O33 C64 H64A 109.5 . . ?
O33 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O33 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C47 C46 119.7(3) . . ?
C65 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C65 C48 C49 120.8(3) . . ?
C65 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C47 C65 C48 120.0(3) . . ?
C47 C65 H65 120.0 . . ?
C48 C65 H65 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C55 C56 H56B 120.0 . . ?
H56A C56 H56B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 C41 N35 C43 -175.5(2) . . . . ?
C42 C41 N35 C43 2.7(2) . . . . ?
C40 C41 N35 C44 -6.3(3) . . . . ?
C42 C41 N35 C44 171.91(18) . . . . ?
C64 O33 C59 C58 -171.7(2) . . . . ?
C64 O33 C59 C60 10.1(4) . . . . ?
C63 C58 C59 O33 -175.4(2) . . . . ?
C54 C58 C59 O33 8.4(3) . . . . ?
C63 C58 C59 C60 2.8(3) . . . . ?
C54 C58 C59 C60 -173.43(19) . . . . ?
C41 N35 C43 O31 174.1(2) . . . . ?
C44 N35 C43 O31 4.7(3) . . . . ?
C41 N35 C43 C50 -5.3(2) . . . . ?
C44 N35 C43 C50 -174.67(18) . . . . ?
C40 C41 C42 C37 1.4(3) . . . . ?
N35 C41 C42 C37 -176.94(19) . . . . ?
C40 C41 C42 C50 179.44(19) . . . . ?
N35 C41 C42 C50 1.1(2) . . . . ?
C63 C58 C54 C53 35.5(3) . . . . ?
C59 C58 C54 C53 -148.6(2) . . . . ?
C63 C58 C54 C50 -85.9(3) . . . . ?
C59 C58 C54 C50 90.1(2) . . . . ?
C41 C42 C37 C38 -0.2(3) . . . . ?
C50 C42 C37 C38 -177.7(2) . . . . ?
C59 C58 C63 C62 -2.5(4) . . . . ?
C54 C58 C63 C62 173.6(2) . . . . ?
C43 N35 C44 C45 -124.1(2) . . . . ?
C41 N35 C44 C45 68.0(3) . . . . ?
C46 C45 C44 N35 37.1(4) . . . . ?
C49 C45 C44 N35 -145.0(3) . . . . ?
C37 C42 C50 C43 173.8(2) . . . . ?
C41 C42 C50 C43 -3.9(2) . . . . ?
C37 C42 C50 C51 52.5(3) . . . . ?
C41 C42 C50 C51 -125.27(19) . . . . ?
C37 C42 C50 C54 -66.0(3) . . . . ?
C41 C42 C50 C54 116.24(18) . . . . ?
O31 C43 C50 C42 -173.8(2) . . . . ?
N35 C43 C50 C42 5.5(2) . . . . ?
O31 C43 C50 C51 -50.7(3) . . . . ?
N35 C43 C50 C51 128.68(19) . . . . ?
O31 C43 C50 C54 63.0(3) . . . . ?
N35 C43 C50 C54 -117.67(18) . . . . ?
C58 C54 C50 C42 -68.1(2) . . . . ?
C53 C54 C50 C42 163.88(18) . . . . ?
C58 C54 C50 C43 47.0(2) . . . . ?
C53 C54 C50 C43 -80.98(19) . . . . ?
C58 C54 C50 C51 166.67(19) . . . . ?
C53 C54 C50 C51 38.7(2) . . . . ?
C62 C61 C60 C59 -1.3(4) . . . . ?
O33 C59 C60 C61 177.1(2) . . . . ?
C58 C59 C60 C61 -1.0(4) . . . . ?
C42 C50 C51 C52 -157.0(2) . . . . ?
C43 C50 C51 C52 87.4(2) . . . . ?
C54 C50 C51 C52 -31.4(3) . . . . ?
C42 C41 C40 C39 -1.4(3) . . . . ?
N35 C41 C40 C39 176.6(2) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C49 C45 C46 C47 0.8(5) . . . . ?
C44 C45 C46 C47 178.7(3) . . . . ?
C56 C55 C52 C51 112.9(5) . . . . ?
C56 C55 C52 C53 -127.4(4) . . . . ?
C50 C51 C52 C55 138.0(3) . . . . ?
C50 C51 C52 C53 12.2(3) . . . . ?
C58 C54 C53 C57 76.1(3) . . . . ?
C50 C54 C53 C57 -157.1(2) . . . . ?
C58 C54 C53 C52 -158.73(19) . . . . ?
C50 C54 C53 C52 -31.9(2) . . . . ?
C55 C52 C53 C57 16.0(4) . . . . ?
C51 C52 C53 C57 138.4(3) . . . . ?
C55 C52 C53 C54 -109.9(3) . . . . ?
C51 C52 C53 C54 12.5(3) . . . . ?
C40 C39 C38 C37 0.8(4) . . . . ?
C42 C37 C38 C39 -0.9(4) . . . . ?
C46 C45 C49 C48 -0.3(6) . . . . ?
C44 C45 C49 C48 -178.3(4) . . . . ?
C60 C61 C62 C63 1.6(5) . . . . ?
C58 C63 C62 C61 0.4(4) . . . . ?
C54 C53 C57 O34 7.2(5) . . . . ?
C52 C53 C57 O34 -114.2(4) . . . . ?
C45 C46 C47 C65 -1.2(6) . . . . ?
C45 C49 C48 C65 0.2(9) . . . . ?
C46 C47 C65 C48 1.0(7) . . . . ?
C49 C48 C65 C47 -0.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.029
