# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_p
_database_code_depnum_ccdc_archive 'CCDC 2045134'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H104 Cl2 N24 O28'
_chemical_formula_weight         1584.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.646(5)
_cell_length_b                   20.990(5)
_cell_length_c                   16.790(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.595(5)
_cell_angle_gamma                90.00
_cell_volume                     7615(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9385
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3368
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9618
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_%        none
_diffrn_reflns_number            97887
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7471
_reflns_number_gt                5619
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.3250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7471
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1131
_refine_ls_wR_factor_ref         0.3766
_refine_ls_wR_factor_gt          0.3444
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Cl1 Cl 0.09072(9) 0.20362(12) 0.74160(14) 0.1076(7) Uani 1 1 d . . .
O5 O 0.18309(11) 0.21996(13) 0.36891(17) 0.0423(6) Uani 1 1 d . . .
O4 O 0.00814(11) 0.22035(14) 0.02918(19) 0.0480(7) Uani 1 1 d . . .
O3 O 0.09181(11) 0.30554(13) 0.19458(18) 0.0435(6) Uani 1 1 d . . .
O2 O 0.04185(11) 0.07446(13) 0.08721(19) 0.0445(6) Uani 1 1 d . . .
O1 O 0.14582(14) 0.07666(14) 0.3010(2) 0.0535(7) Uani 1 1 d . . .
N12 N 0.37846(13) 0.32163(15) 0.8187(2) 0.0382(7) Uani 1 1 d . . .
H12A H 0.4041 0.2887 0.8444 0.057 Uiso 1 1 calc R . .
H12B H 0.3999 0.3577 0.8394 0.057 Uiso 1 1 calc R . .
H12C H 0.3591 0.3197 0.7561 0.057 Uiso 1 1 calc R . .
N11 N 0.37883(17) 0.22099(18) 0.9393(3) 0.0553(9) Uani 1 1 d . . .
H11B H 0.3605 0.1825 0.9216 0.066 Uiso 1 1 d R . .
H11A H 0.4019 0.2229 1.0028 0.066 Uiso 1 1 d R . .
N10 N 0.07474(13) 0.35030(14) 0.3026(2) 0.0396(7) Uani 1 1 d . . .
N9 N 0.16843(14) 0.18349(17) 0.4843(2) 0.0438(8) Uani 1 1 d . . .
N8 N -0.06303(14) 0.07242(17) 0.0227(2) 0.0459(8) Uani 1 1 d . . .
N7 N 0.14396(14) 0.28377(15) 0.4364(2) 0.0417(7) Uani 1 1 d . . .
N6 N -0.00016(14) 0.35442(15) 0.1512(2) 0.0426(7) Uani 1 1 d . . .
N5 N -0.08978(13) 0.18281(17) -0.0230(2) 0.0442(8) Uani 1 1 d . . .
N4 N -0.00300(16) 0.00897(16) 0.1442(3) 0.0493(8) Uani 1 1 d . . .
N3 N -0.06773(13) 0.28462(17) 0.0211(2) 0.0440(8) Uani 1 1 d . . .
N2 N 0.07841(17) 0.00970(16) 0.3105(3) 0.0525(9) Uani 1 1 d . . .
N1 N 0.13834(15) 0.07438(16) 0.4311(3) 0.0484(8) Uani 1 1 d . . .
C20 C -0.04468(16) 0.2282(2) 0.0108(2) 0.0426(8) Uani 1 1 d . . .
C19 C 0.16614(14) 0.22771(18) 0.4236(2) 0.0378(8) Uani 1 1 d . . .
C18 C -0.00376(16) 0.05443(17) 0.0852(3) 0.0400(8) Uani 1 1 d . . .
C26 C 0.33256(14) 0.31962(17) 0.8457(2) 0.0350(7) Uani 1 1 d . . .
C17 C -0.03093(18) 0.3415(2) 0.0515(3) 0.0472(9) Uani 1 1 d . . .
H17A H -0.0574 0.3774 0.0168 0.057 Uiso 1 1 calc R . .
H17B H 0.0000 0.3381 0.0354 0.057 Uiso 1 1 calc R . .
C16 C 0.05868(16) 0.33404(16) 0.2142(3) 0.0381(8) Uani 1 1 d . . .
C15 C 0.18803(17) 0.1186(2) 0.4854(3) 0.0540(11) Uani 1 1 d . . .
H15A H 0.2150 0.1184 0.4613 0.065 Uiso 1 1 calc R . .
H15B H 0.2121 0.1039 0.5504 0.065 Uiso 1 1 calc R . .
C14 C 0.13745(17) 0.33993(18) 0.3829(3) 0.0436(8) Uani 1 1 d . . .
H14A H 0.1650 0.3366 0.3602 0.052 Uiso 1 1 calc R . .
H14B H 0.1502 0.3767 0.4243 0.052 Uiso 1 1 calc R . .
C13 C -0.07854(17) 0.1199(2) -0.0477(3) 0.0470(9) Uani 1 1 d . . .
H13A H -0.1153 0.1063 -0.1064 0.056 Uiso 1 1 calc R . .
H13B H -0.0451 0.1230 -0.0585 0.056 Uiso 1 1 calc R . .
C12 C 0.13321(16) 0.2806(2) 0.5130(2) 0.0433(9) Uani 1 1 d . . .
C11 C 0.12247(18) 0.05663(18) 0.3434(3) 0.0466(9) Uani 1 1 d . . .
C10 C -0.10736(18) 0.0356(2) 0.0332(3) 0.0489(10) Uani 1 1 d . . .
C9 C 0.14958(16) 0.2083(2) 0.5466(2) 0.0479(10) Uani 1 1 d . . .
C8 C 0.0543(2) -0.01877(19) 0.2194(3) 0.0529(10) Uani 1 1 d . . .
H8A H 0.0476 -0.0638 0.2236 0.063 Uiso 1 1 calc R . .
H8B H 0.0851 -0.0151 0.2030 0.063 Uiso 1 1 calc R . .
C7 C 0.02732(17) 0.38816(16) 0.3039(3) 0.0424(8) Uani 1 1 d . . .
C6 C 0.1708(2) 0.3309(3) 0.5874(3) 0.0688(14) Uani 1 1 d . . .
H6A H 0.1575 0.3725 0.5599 0.103 Uiso 1 1 calc R . .
H6B H 0.2139 0.3255 0.6103 0.103 Uiso 1 1 calc R . .
H6C H 0.1649 0.3264 0.6388 0.103 Uiso 1 1 calc R . .
C25 C 0.33243(18) 0.2711(2) 0.9002(3) 0.0479(9) Uani 1 1 d . . .
C24 C 0.28808(17) 0.36724(19) 0.8111(3) 0.0442(8) Uani 1 1 d . . .
H24A H 0.2881 0.3994 0.7730 0.053 Uiso 1 1 calc R . .
C5 C -0.0649(2) -0.00973(19) 0.1185(3) 0.0512(10) Uani 1 1 d . . .
C4 C 0.19976(19) 0.1979(3) 0.6503(3) 0.0726(16) Uani 1 1 d . . .
H4A H 0.2059 0.1530 0.6631 0.109 Uiso 1 1 calc R . .
H4B H 0.1873 0.2171 0.6894 0.109 Uiso 1 1 calc R . .
H4C H 0.2377 0.2169 0.6636 0.109 Uiso 1 1 calc R . .
C23 C 0.24381(19) 0.3664(2) 0.8340(3) 0.0545(10) Uani 1 1 d . . .
H23A H 0.2143 0.3985 0.8127 0.065 Uiso 1 1 calc R . .
C3 C 0.0520(3) 0.4534(2) 0.3482(5) 0.0697(14) Uani 1 1 d . . .
H3A H 0.0846 0.4484 0.4133 0.104 Uiso 1 1 calc R . .
H3B H 0.0192 0.4782 0.3442 0.104 Uiso 1 1 calc R . .
H3C H 0.0677 0.4749 0.3149 0.104 Uiso 1 1 calc R . .
C2 C -0.1541(2) 0.0023(3) -0.0590(4) 0.0732(16) Uani 1 1 d . . .
H2A H -0.1777 0.0336 -0.1069 0.110 Uiso 1 1 calc R . .
H2B H -0.1814 -0.0233 -0.0496 0.110 Uiso 1 1 calc R . .
H2C H -0.1326 -0.0245 -0.0785 0.110 Uiso 1 1 calc R . .
C22 C 0.2437(3) 0.3177(3) 0.8882(5) 0.0820(17) Uani 1 1 d . . .
H22A H 0.2132 0.3168 0.9023 0.098 Uiso 1 1 calc R . .
C1 C -0.0748(3) -0.0812(2) 0.0991(5) 0.0773(17) Uani 1 1 d . . .
H1A H -0.0467 -0.1043 0.1559 0.116 Uiso 1 1 calc R . .
H1B H -0.0672 -0.0923 0.0507 0.116 Uiso 1 1 calc R . .
H1C H -0.1166 -0.0920 0.0785 0.116 Uiso 1 1 calc R . .
C21 C 0.2875(3) 0.2701(3) 0.9225(4) 0.0772(16) Uani 1 1 d . . .
H21A H 0.2871 0.2378 0.9600 0.093 Uiso 1 1 calc R . .
O2W O 0.28037(13) -0.00885(15) 0.5085(2) 0.0569(8) Uani 1 1 d . . .
O1W O 0.18170(19) 0.45806(19) 0.2965(3) 0.0790(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C19 1.221(4) . ?
O4 C20 1.228(4) . ?
O3 C16 1.221(4) . ?
O2 C18 1.226(4) . ?
O1 C11 1.225(4) . ?
N12 C26 1.472(4) . ?
N11 C25 1.453(5) . ?
N10 C16 1.352(5) . ?
N10 C14 1.454(5) . ?
N10 C7 1.463(4) . ?
N9 C19 1.356(5) . ?
N9 C15 1.448(6) . ?
N9 C9 1.464(5) . ?
N8 C18 1.355(5) . ?
N8 C13 1.428(6) . ?
N8 C10 1.462(5) . ?
N7 C19 1.373(5) . ?
N7 C14 1.437(5) . ?
N7 C12 1.456(4) . ?
N6 C16 1.364(5) . ?
N6 C17 1.441(5) . ?
N6 C7 1.456(5) 2 ?
N5 C20 1.364(5) . ?
N5 C13 1.459(6) . ?
N5 C9 1.463(5) 2 ?
N4 C18 1.368(5) . ?
N4 C8 1.447(6) . ?
N4 C5 1.457(5) . ?
N3 C20 1.374(5) . ?
N3 C17 1.435(6) . ?
N3 C12 1.456(4) 2 ?
N2 C11 1.371(6) . ?
N2 C8 1.435(6) . ?
N2 C5 1.467(5) 2 ?
N1 C11 1.351(6) . ?
N1 C15 1.437(6) . ?
N1 C10 1.472(4) 2 ?
C26 C25 1.371(5) . ?
C26 C24 1.387(5) . ?
C12 N3 1.456(4) 2 ?
C12 C6 1.517(6) . ?
C12 C9 1.595(6) . ?
C10 N1 1.472(4) 2 ?
C10 C2 1.524(5) . ?
C10 C5 1.569(7) . ?
C9 N5 1.463(5) 2 ?
C9 C4 1.523(5) . ?
C7 N6 1.456(5) 2 ?
C7 C3 1.524(5) . ?
C7 C7 1.584(8) 2 ?
C25 C21 1.389(6) . ?
C24 C23 1.381(6) . ?
C5 N2 1.467(5) 2 ?
C5 C1 1.527(6) . ?
C23 C22 1.369(8) . ?
C22 C21 1.378(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N10 C14 120.7(3) . . ?
C16 N10 C7 112.9(3) . . ?
C14 N10 C7 125.5(3) . . ?
C19 N9 C15 121.8(3) . . ?
C19 N9 C9 113.3(3) . . ?
C15 N9 C9 124.9(3) . . ?
C18 N8 C13 122.1(3) . . ?
C18 N8 C10 112.3(3) . . ?
C13 N8 C10 125.5(3) . . ?
C19 N7 C14 121.6(3) . . ?
C19 N7 C12 113.0(3) . . ?
C14 N7 C12 125.2(3) . . ?
C16 N6 C17 121.8(3) . . ?
C16 N6 C7 112.9(3) . 2 ?
C17 N6 C7 125.3(3) . 2 ?
C20 N5 C13 119.9(3) . . ?
C20 N5 C9 112.7(3) . 2 ?
C13 N5 C9 126.4(3) . 2 ?
C18 N4 C8 121.6(3) . . ?
C18 N4 C5 112.7(4) . . ?
C8 N4 C5 125.6(3) . . ?
C20 N3 C17 121.1(3) . . ?
C20 N3 C12 112.6(3) . 2 ?
C17 N3 C12 125.9(3) . 2 ?
C11 N2 C8 121.1(3) . . ?
C11 N2 C5 112.1(4) . 2 ?
C8 N2 C5 126.5(4) . 2 ?
C11 N1 C15 120.9(3) . . ?
C11 N1 C10 112.3(4) . 2 ?
C15 N1 C10 126.0(4) . 2 ?
O4 C20 N5 125.7(4) . . ?
O4 C20 N3 125.1(4) . . ?
N5 C20 N3 109.2(3) . . ?
O5 C19 N9 125.8(3) . . ?
O5 C19 N7 125.2(3) . . ?
N9 C19 N7 108.9(3) . . ?
O2 C18 N8 125.6(4) . . ?
O2 C18 N4 125.3(4) . . ?
N8 C18 N4 109.1(3) . . ?
C25 C26 C24 121.2(3) . . ?
C25 C26 N12 121.1(3) . . ?
C24 C26 N12 117.7(3) . . ?
N3 C17 N6 114.4(3) . . ?
O3 C16 N10 125.1(3) . . ?
O3 C16 N6 125.8(3) . . ?
N10 C16 N6 109.1(3) . . ?
N1 C15 N9 114.6(3) . . ?
N7 C14 N10 113.6(3) . . ?
N8 C13 N5 114.0(3) . . ?
N7 C12 N3 112.2(3) . 2 ?
N7 C12 C6 110.9(3) . . ?
N3 C12 C6 111.8(3) 2 . ?
N7 C12 C9 102.5(3) . . ?
N3 C12 C9 102.8(3) 2 . ?
C6 C12 C9 116.2(4) . . ?
O1 C11 N1 125.7(4) . . ?
O1 C11 N2 124.6(4) . . ?
N1 C11 N2 109.6(3) . . ?
N8 C10 N1 112.5(3) . 2 ?
N8 C10 C2 110.9(3) . . ?
N1 C10 C2 111.4(3) 2 . ?
N8 C10 C5 103.2(3) . . ?
N1 C10 C5 103.0(3) 2 . ?
C2 C10 C5 115.4(4) . . ?
N5 C9 N9 112.2(3) 2 . ?
N5 C9 C4 112.0(3) 2 . ?
N9 C9 C4 111.3(3) . . ?
N5 C9 C12 102.4(3) 2 . ?
N9 C9 C12 102.2(3) . . ?
C4 C9 C12 116.1(4) . . ?
N2 C8 N4 114.5(3) . . ?
N6 C7 N10 112.2(3) 2 . ?
N6 C7 C3 112.0(3) 2 . ?
N10 C7 C3 111.4(3) . . ?
N6 C7 C7 102.5(3) 2 2 ?
N10 C7 C7 102.3(3) . 2 ?
C3 C7 C7 115.9(3) . 2 ?
C26 C25 C21 119.4(4) . . ?
C26 C25 N11 122.9(3) . . ?
C21 C25 N11 117.6(4) . . ?
C23 C24 C26 119.2(4) . . ?
N4 C5 N2 112.5(3) . 2 ?
N4 C5 C1 110.9(4) . . ?
N2 C5 C1 111.2(3) 2 . ?
N4 C5 C10 102.5(3) . . ?
N2 C5 C10 102.8(3) 2 . ?
C1 C5 C10 116.5(4) . . ?
C22 C23 C24 119.5(4) . . ?
C23 C22 C21 121.6(4) . . ?
C22 C21 C25 119.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.377
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.133

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.008 897 208 ' '
2 0.000 0.500 -0.140 897 208 ' '
3 1.000 0.180 0.250 48 19 ' '
4 0.500 0.680 0.250 48 19 ' '
5 0.500 0.320 0.750 47 19 ' '
6 1.000 0.820 0.750 47 19 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2045135'
loop_
_audit_author_name
_audit_author_address
'Jing-Xin Liu'
;Anhui University of Technology
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H88 Cl2 N24 O20'
_chemical_formula_weight         1440.36

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.109(8)
_cell_length_b                   19.254(8)
_cell_length_c                   17.607(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.460(13)
_cell_angle_gamma                90.00
_cell_volume                     7820(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8588
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3047
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_%        none
_diffrn_reflns_number            96739
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.36
_reflns_number_total             9729
_reflns_number_gt                6423
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9729
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2605
_refine_ls_wR_factor_gt          0.2368
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
O1 O 0.09177(8) 0.31521(9) -0.11917(10) 0.0624(5) Uani 1 1 d . . .
O2 O 0.01011(7) 0.21576(9) -0.02636(9) 0.0578(4) Uani 1 1 d . . .
O3 O -0.16939(7) 0.21858(8) -0.28725(8) 0.0522(4) Uani 1 1 d . . .
O4 O -0.13867(6) 0.06235(8) -0.32402(7) 0.0473(4) Uani 1 1 d . . .
O5 O 0.04030(6) 0.06024(9) -0.05867(8) 0.0498(4) Uani 1 1 d . . .
N1 N 0.07151(9) 0.36177(10) -0.23853(12) 0.0590(5) Uani 1 1 d . . .
N2 N 0.00224(9) 0.36057(11) -0.15621(12) 0.0601(5) Uani 1 1 d U . .
N3 N -0.06044(9) 0.28622(11) -0.08408(11) 0.0557(5) Uani 1 1 d . . .
N4 N -0.13425(9) 0.28787(10) -0.18862(10) 0.0537(5) Uani 1 1 d . . .
N5 N -0.08272(7) 0.17716(11) -0.05804(9) 0.0493(4) Uani 1 1 d . . .
N6 N -0.13053(7) 0.05820(10) -0.19338(9) 0.0428(4) Uani 1 1 d . . .
N7 N -0.07376(7) -0.00959(9) -0.25842(9) 0.0430(4) Uani 1 1 d . . .
N8 N -0.05852(7) 0.05867(10) -0.08699(9) 0.0446(4) Uani 1 1 d . . .
N9 N -0.15405(7) 0.17778(10) -0.16533(9) 0.0459(4) Uani 1 1 d . . .
N10 N -0.00188(7) -0.01054(9) -0.15137(9) 0.0437(4) Uani 1 1 d . . .
C1 C 0.04478(17) 0.47103(15) -0.3035(2) 0.0919(11) Uani 1 1 d . . .
H1A H 0.0747 0.4662 -0.3387 0.138 Uiso 1 1 calc R . .
H1B H 0.0596 0.4963 -0.2595 0.138 Uiso 1 1 calc R . .
H1C H 0.0126 0.4957 -0.3276 0.138 Uiso 1 1 calc R . .
C2 C -0.15598(14) 0.33788(19) -0.06556(18) 0.0829(9) Uani 1 1 d . . .
H2A H -0.1434 0.3834 -0.0795 0.124 Uiso 1 1 calc R . .
H2B H -0.1494 0.3317 -0.0116 0.124 Uiso 1 1 calc R . .
H2C H -0.1966 0.3328 -0.0795 0.124 Uiso 1 1 calc R . .
C3 C -0.18618(12) 0.19415(19) -0.03517(14) 0.0727(8) Uani 1 1 d . . .
H3A H -0.1926 0.1453 -0.0283 0.109 Uiso 1 1 calc R . .
H3B H -0.2211 0.2154 -0.0563 0.109 Uiso 1 1 calc R . .
H3C H -0.1753 0.2150 0.0131 0.109 Uiso 1 1 calc R . .
C4 C -0.14201(10) -0.01998(15) -0.08455(13) 0.0593(6) Uani 1 1 d . . .
H4A H -0.1646 0.0134 -0.0586 0.089 Uiso 1 1 calc R . .
H4B H -0.1205 -0.0483 -0.0479 0.089 Uiso 1 1 calc R . .
H4C H -0.1674 -0.0488 -0.1162 0.089 Uiso 1 1 calc R . .
C5 C -0.06878(13) -0.10920(14) -0.17023(18) 0.0669(7) Uani 1 1 d . . .
H5A H -0.0425 -0.1340 -0.2005 0.100 Uiso 1 1 calc R . .
H5B H -0.1079 -0.1211 -0.1864 0.100 Uiso 1 1 calc R . .
H5C H -0.0615 -0.1215 -0.1177 0.100 Uiso 1 1 calc R . .
C6 C 0.02493(12) 0.39921(12) -0.27935(16) 0.0619(6) Uani 1 1 d . . .
C7 C -0.02441(12) 0.34649(14) -0.08467(14) 0.0644(6) Uani 1 1 d U . .
H7A H 0.0062 0.3416 -0.0448 0.077 Uiso 1 1 calc R . .
H7B H -0.0475 0.3865 -0.0721 0.077 Uiso 1 1 calc R . .
C8 C -0.12201(10) 0.28374(14) -0.10672(13) 0.0581(6) Uani 1 1 d . . .
C9 C 0.12902(11) 0.34939(13) -0.26600(15) 0.0608(6) Uani 1 1 d . . .
H9A H 0.1397 0.3892 -0.2959 0.073 Uiso 1 1 calc R . .
H9B H 0.1567 0.3464 -0.2224 0.073 Uiso 1 1 calc R . .
C10 C -0.13803(9) 0.20472(13) -0.08886(11) 0.0506(5) Uani 1 1 d . . .
C11 C 0.05770(11) 0.34251(12) -0.16680(14) 0.0562(6) Uani 1 1 d . . .
C12 C -0.03961(9) 0.22555(13) -0.05386(11) 0.0511(5) Uani 1 1 d . . .
C13 C -0.05991(8) -0.03122(11) -0.17990(11) 0.0433(4) Uani 1 1 d . . .
C14 C -0.07277(9) 0.10811(13) -0.02919(10) 0.0504(5) Uani 1 1 d . . .
H14A H -0.1073 0.0923 -0.0056 0.060 Uiso 1 1 calc R . .
H14B H -0.0413 0.1094 0.0099 0.060 Uiso 1 1 calc R . .
C15 C -0.05181(8) -0.04071(12) -0.32573(12) 0.0463(5) Uani 1 1 d . . .
H15A H -0.0810 -0.0362 -0.3674 0.056 Uiso 1 1 calc R . .
H15B H -0.0457 -0.0899 -0.3164 0.056 Uiso 1 1 calc R . .
C16 C -0.10042(8) 0.01751(11) -0.13335(10) 0.0426(4) Uani 1 1 d . . .
C17 C -0.17561(8) 0.10912(12) -0.18237(11) 0.0457(5) Uani 1 1 d . . .
H17A H -0.2011 0.1112 -0.2281 0.055 Uiso 1 1 calc R . .
H17B H -0.1985 0.0938 -0.1411 0.055 Uiso 1 1 calc R . .
C18 C -0.15378(8) 0.22714(12) -0.22012(11) 0.0457(5) Uani 1 1 d . . .
C19 C -0.11624(8) 0.03927(10) -0.26408(10) 0.0390(4) Uani 1 1 d . . .
C20 C -0.00229(8) 0.03849(11) -0.09567(10) 0.0407(4) Uani 1 1 d . . .
N11 N -0.11459(7) 0.17581(10) -0.41726(9) 0.0446(4) Uani 1 1 d . . .
H11C H -0.0797 0.1882 -0.4328 0.054 Uiso 1 1 d R . .
H11A H -0.1128 0.1315 -0.4011 0.054 Uiso 1 1 d R . .
H11B H -0.1233 0.2032 -0.3781 0.054 Uiso 1 1 d R . .
N12 N -0.1729(4) 0.2748(4) -0.6639(2) 0.238(4) Uani 1 1 d . . .
H12A H -0.1523 0.2539 -0.6991 0.285 Uiso 1 1 d R . .
H12B H -0.1573 0.3160 -0.6497 0.285 Uiso 1 1 d R . .
C22 C -0.25132(14) 0.1573(2) -0.5354(3) 0.1026(15) Uani 1 1 d . . .
H22A H -0.2871 0.1353 -0.5339 0.123 Uiso 1 1 calc R . .
C23 C -0.18615(19) 0.2307(2) -0.60064(15) 0.0945(13) Uani 1 1 d . . .
C24 C -0.2388(2) 0.1985(2) -0.5978(2) 0.1112(17) Uani 1 1 d . . .
H24A H -0.2666 0.2041 -0.6378 0.133 Uiso 1 1 calc R . .
C25 C -0.14439(14) 0.22392(16) -0.54111(13) 0.0696(8) Uani 1 1 d . . .
H25A H -0.1087 0.2461 -0.5422 0.084 Uiso 1 1 calc R . .
C26 C -0.21029(11) 0.14976(16) -0.47651(19) 0.0697(7) Uani 1 1 d . . .
H26A H -0.2177 0.1225 -0.4346 0.084 Uiso 1 1 calc R . .
C21 C -0.15767(9) 0.18337(12) -0.48056(11) 0.0488(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.233(3) . ?
O2 C12 1.234(2) . ?
O3 C18 1.226(2) . ?
O4 C19 1.230(2) . ?
O5 C20 1.221(2) . ?
N1 C11 1.372(3) . ?
N1 C6 1.450(3) . ?
N1 C9 1.461(4) . ?
N2 C11 1.352(3) . ?
N2 C7 1.460(4) . ?
N2 C6 1.466(3) 2_554 ?
N3 C12 1.360(3) . ?
N3 C7 1.429(4) . ?
N3 C8 1.455(3) . ?
N4 C18 1.360(3) . ?
N4 C9 1.438(3) 2_554 ?
N4 C8 1.455(3) . ?
N5 C12 1.363(3) . ?
N5 C14 1.437(3) . ?
N5 C10 1.458(3) . ?
N6 C19 1.357(3) . ?
N6 C17 1.452(3) . ?
N6 C16 1.458(2) . ?
N7 C19 1.359(3) . ?
N7 C15 1.447(3) . ?
N7 C13 1.461(2) . ?
N8 C20 1.374(3) . ?
N8 C14 1.446(3) . ?
N8 C16 1.462(3) . ?
N9 C18 1.354(3) . ?
N9 C17 1.438(3) . ?
N9 C10 1.469(2) . ?
N10 C20 1.362(3) . ?
N10 C15 1.449(3) 2_554 ?
N10 C13 1.459(2) . ?
C1 C6 1.526(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C8 1.515(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C10 1.517(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C16 1.511(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C13 1.526(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.466(3) 2_554 ?
C6 C6 1.594(6) 2_554 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.602(4) . ?
C9 N4 1.438(3) 2_554 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 C16 1.588(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N10 1.449(3) 2_554 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N11 C21 1.456(2) . ?
N11 H11C 0.9000 . ?
N11 H11A 0.8999 . ?
N11 H11B 0.9000 . ?
N12 C23 1.448(8) . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
C22 C26 1.370(4) . ?
C22 C24 1.399(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.370(7) . ?
C23 C25 1.387(4) . ?
C24 H24A 0.9300 . ?
C25 C21 1.371(4) . ?
C25 H25A 0.9300 . ?
C26 C21 1.383(4) . ?
C26 H26A 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
C11 N1 C6 112.6(2) . . ?
C11 N1 C9 121.83(19) . . ?
C6 N1 C9 125.4(2) . . ?
C11 N2 C7 121.6(2) . . ?
C11 N2 C6 112.9(2) . 2_554 ?
C7 N2 C6 125.3(2) . 2_554 ?
C12 N3 C7 120.5(2) . . ?
C12 N3 C8 113.3(2) . . ?
C7 N3 C8 125.8(2) . . ?
C18 N4 C9 121.25(18) . 2_554 ?
C18 N4 C8 113.4(2) . . ?
C9 N4 C8 125.3(2) 2_554 . ?
C12 N5 C14 120.85(17) . . ?
C12 N5 C10 113.13(19) . . ?
C14 N5 C10 125.89(19) . . ?
C19 N6 C17 121.34(15) . . ?
C19 N6 C16 112.88(17) . . ?
C17 N6 C16 125.50(16) . . ?
C19 N7 C15 120.92(16) . . ?
C19 N7 C13 112.51(16) . . ?
C15 N7 C13 126.12(18) . . ?
C20 N8 C14 121.45(16) . . ?
C20 N8 C16 112.57(17) . . ?
C14 N8 C16 125.35(16) . . ?
C18 N9 C17 120.86(16) . . ?
C18 N9 C10 113.15(19) . . ?
C17 N9 C10 125.50(18) . . ?
C20 N10 C15 121.44(16) . 2_554 ?
C20 N10 C13 113.02(16) . . ?
C15 N10 C13 125.41(18) 2_554 . ?
C6 C1 H1A 109.5 . . ?
C6 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C6 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C2 H2A 109.5 . . ?
C8 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C8 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C3 H3A 109.5 . . ?
C10 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C10 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C4 H4A 109.5 . . ?
C16 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C16 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C5 H5A 109.5 . . ?
C13 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C13 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 N2 113.7(2) . 2_554 ?
N1 C6 C1 111.2(2) . . ?
N2 C6 C1 111.5(2) 2_554 . ?
N1 C6 C6 102.9(2) . 2_554 ?
N2 C6 C6 102.1(2) 2_554 2_554 ?
C1 C6 C6 115.0(2) . 2_554 ?
N3 C7 N2 115.68(19) . . ?
N3 C7 H7A 108.4 . . ?
N2 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
N2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N4 C8 N3 113.5(2) . . ?
N4 C8 C2 111.2(2) . . ?
N3 C8 C2 111.9(2) . . ?
N4 C8 C10 102.30(17) . . ?
N3 C8 C10 102.19(17) . . ?
C2 C8 C10 115.3(2) . . ?
N4 C9 N1 115.28(18) 2_554 . ?
N4 C9 H9A 108.5 2_554 . ?
N1 C9 H9A 108.5 . . ?
N4 C9 H9B 108.5 2_554 . ?
N1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N5 C10 N9 112.29(17) . . ?
N5 C10 C3 112.26(19) . . ?
N9 C10 C3 111.73(19) . . ?
N5 C10 C8 102.17(18) . . ?
N9 C10 C8 101.77(17) . . ?
C3 C10 C8 115.9(2) . . ?
O1 C11 N2 126.0(3) . . ?
O1 C11 N1 124.5(2) . . ?
N2 C11 N1 109.43(19) . . ?
O2 C12 N3 125.7(2) . . ?
O2 C12 N5 125.2(2) . . ?
N3 C12 N5 109.02(18) . . ?
N10 C13 N7 113.10(16) . . ?
N10 C13 C5 110.92(18) . . ?
N7 C13 C5 111.28(19) . . ?
N10 C13 C16 102.67(16) . . ?
N7 C13 C16 102.58(15) . . ?
C5 C13 C16 115.87(19) . . ?
N5 C14 N8 113.50(16) . . ?
N5 C14 H14A 108.9 . . ?
N8 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N8 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N7 C15 N10 114.22(16) . 2_554 ?
N7 C15 H15A 108.7 . . ?
N10 C15 H15A 108.7 2_554 . ?
N7 C15 H15B 108.7 . . ?
N10 C15 H15B 108.7 2_554 . ?
H15A C15 H15B 107.6 . . ?
N6 C16 N8 112.61(17) . . ?
N6 C16 C4 112.14(16) . . ?
N8 C16 C4 111.36(17) . . ?
N6 C16 C13 102.34(15) . . ?
N8 C16 C13 102.55(15) . . ?
C4 C16 C13 115.24(19) . . ?
N9 C17 N6 113.98(16) . . ?
N9 C17 H17A 108.8 . . ?
N6 C17 H17A 108.8 . . ?
N9 C17 H17B 108.8 . . ?
N6 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O3 C18 N9 125.4(2) . . ?
O3 C18 N4 125.5(2) . . ?
N9 C18 N4 109.19(17) . . ?
O4 C19 N6 125.21(19) . . ?
O4 C19 N7 125.32(18) . . ?
N6 C19 N7 109.47(16) . . ?
O5 C20 N10 125.56(18) . . ?
O5 C20 N8 125.53(19) . . ?
N10 C20 N8 108.90(16) . . ?
C21 N11 H11C 108.9 . . ?
C21 N11 H11A 110.6 . . ?
H11C N11 H11A 108.9 . . ?
C21 N11 H11B 110.7 . . ?
H11C N11 H11B 108.9 . . ?
H11A N11 H11B 108.8 . . ?
C23 N12 H12A 114.3 . . ?
C23 N12 H12B 113.7 . . ?
H12A N12 H12B 111.4 . . ?
C26 C22 C24 119.2(4) . . ?
C26 C22 H22A 120.4 . . ?
C24 C22 H22A 120.4 . . ?
C24 C23 C25 120.6(4) . . ?
C24 C23 N12 121.5(4) . . ?
C25 C23 N12 117.8(5) . . ?
C23 C24 C22 120.7(3) . . ?
C23 C24 H24A 119.6 . . ?
C22 C24 H24A 119.6 . . ?
C21 C25 C23 117.6(3) . . ?
C21 C25 H25A 121.2 . . ?
C23 C25 H25A 121.2 . . ?
C22 C26 C21 118.8(4) . . ?
C22 C26 H26A 120.6 . . ?
C21 C26 H26A 120.6 . . ?
C25 C21 C26 123.1(2) . . ?
C25 C21 N11 118.5(2) . . ?
C26 C21 N11 118.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.298 -0.084 -0.013 3368 773 ' '
2 0.500 0.326 0.250 48 23 ' '
3 1.000 0.826 0.250 48 23 ' '
4 1.000 0.174 0.750 48 22 ' '
5 0.500 0.674 0.750 48 22 ' '
_platon_squeeze_details          
;
;
