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

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

data_exp_200
_database_code_depnum_ccdc_archive 'CCDC 2007031'
loop_
_audit_author_name
_audit_author_address
'Huawen Wen'
;Guangzhou Institute of Technology
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H32 N8 O4 Zn2, 3(C O), 7(O)'
_chemical_formula_sum            'C52 H32 N8 O4 Zn2'
_chemical_formula_weight         963.60
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     Cu
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.4106(3)
_cell_length_b                   12.2137(3)
_cell_length_c                   20.5158(6)
_cell_angle_alpha                87.203(2)
_cell_angle_beta                 76.153(2)
_cell_angle_gamma                70.627(2)
_cell_volume                     2617.48(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8000
_cell_measurement_theta_min      3.8150
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brownish
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 There are some disorders of solvent molecules in the crystal, 
which could cause some A or B level alerts but little effect on 
the molecular structure of the analyte. 
;
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21878
_diffrn_reflns_theta_full        75.14
_diffrn_reflns_theta_max         75.14
_diffrn_reflns_theta_min         3.84
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00   15.00    --  -38.50 -37.00 120.00   92
  2  ω    -64.00  30.00   1.00   15.00    --  -38.50  57.00 -90.00   94
  3  ω     23.00  97.00   1.00   15.00    --   43.56-125.00-180.00   74
  4  ω     18.00 112.00   1.00   15.00    --   43.56  57.00 120.00   94
  5  ω     13.00 115.00   1.00   15.00    --   43.56  77.00   0.00  102
  6  ω      1.00  82.00   1.00   15.00    --   43.56 -99.00-120.00   81
  7  ω     28.00 109.00   1.00   25.00    --  107.70 -94.00 -60.00   81
  8  ω     39.00 134.00   1.00   25.00    --  107.70 -61.00  30.00   95
  9  ω     28.00 109.00   1.00   25.00    --  107.70 -94.00  30.00   81
 10  ω     91.00 178.00   1.00   25.00    --  107.70  30.00 120.00   87
 11  ω     34.00 127.00   1.00   25.00    --  107.70 -30.00 -60.00   93
 12  ω     95.00 177.00   1.00   25.00    --  107.70 125.00   0.00   82
 13  ω     43.00 110.00   1.00   25.00    --  107.70 -45.00-120.00   67
 14  ω     78.00 129.00   1.00   25.00    --  107.70 -30.00  60.00   51
 15  ω    114.00 141.00   1.00   25.00    --  107.70  30.00-150.00   27
 16  ω     80.00 112.00   1.00   25.00    --  107.70-106.00 142.00   32
 17  ω     49.00 120.00   1.00   25.00    --  107.70-125.00-120.00   71
 18  ω    140.00 178.00   1.00   25.00    --  107.70  30.00  60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028434000
_diffrn_orient_matrix_UB_12      -0.0250976000
_diffrn_orient_matrix_UB_13      -0.0733295000
_diffrn_orient_matrix_UB_21      -0.0202716000
_diffrn_orient_matrix_UB_22      0.1287656000
_diffrn_orient_matrix_UB_23      -0.0155207000
_diffrn_orient_matrix_UB_31      0.1458750000
_diffrn_orient_matrix_UB_32      -0.0261967000
_diffrn_orient_matrix_UB_33      -0.0192321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8094
_reflns_number_total             10412
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.793
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1133P)²+1.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1992
_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 Secondary CH2 refined with riding coordinates:
 C3BA(H3BA,H3BB), C7DA(H7DA,H7DB)
2.b Aromatic/amide H refined with riding coordinates:
 C0EA(H0EA), C1BA(H1BA), C1DA(H1DA), C1EA(H1EA), C2CA(H2CA), C2DA(H2DA),
 C2EA(H2EA), C3CA(H3CA), C3DA(H3DA), C3EA(H3EA), C4CA(H4CA), C4DA(H4DA),
 C4EA(H4EA), C5BA(H5BA), C5EA(H5EA), C6(H6), C6AA(H6AA), C6DA(H6DA), C6EA(H6EA),
  C7AA(H7AA), C7EA(H7EA), C8BA(H8BA), C8DA(H8DA), C9CA(H9CA), C9DA(H9DA),
 C9EA(H9EA), C10(H10), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Zn1 Zn 0.37044(4) 0.68645(4) 0.84652(3) 0.02580(16) Uani 1 d . . .
Zn2 Zn 0.63346(4) 0.85040(4) 0.63994(3) 0.02376(15) Uani 1 d . . .
O0AA O 0.2647(3) 0.8051(2) 0.91969(15) 0.0317(6) Uani 1 d . . .
O2AA O 0.8019(2) 0.7926(3) 0.57119(14) 0.0311(6) Uani 1 d . . .
O4 O 0.2397(2) 0.6037(2) 0.86730(15) 0.0325(6) Uani 1 d . . .
O11 O 0.6826(2) 0.9825(2) 0.66461(14) 0.0274(6) Uani 1 d . . .
N2 N 0.6854(3) 0.5689(3) 0.77262(17) 0.0263(7) Uani 1 d . . .
N5 N 0.4998(3) 0.7839(3) 0.84763(17) 0.0251(7) Uani 1 d . . .
N5CA N 0.5635(3) 0.8440(3) 0.55143(16) 0.0237(6) Uani 1 d . . .
N6AA N 0.3514(3) 0.7998(3) 0.64996(16) 0.0243(6) Uani 1 d . . .
N7 N 0.4600(3) 0.9482(3) 0.71389(15) 0.0217(6) Uani 1 d . . .
N7CA N 0.4835(3) 0.5219(3) 0.87798(17) 0.0252(7) Uani 1 d . . .
N19 N 0.6648(3) 0.6964(3) 0.69129(17) 0.0244(7) Uani 1 d . . .
N20 N 0.3596(3) 0.7171(3) 0.74912(16) 0.0246(6) Uani 1 d . . .
C0AA C 0.5970(4) 1.0583(3) 0.7106(2) 0.0270(8) Uani 1 d . . .
C0BA C 0.6986(3) 0.5855(3) 0.6632(2) 0.0258(8) Uani 1 d . . .
C0CA C 0.6130(3) 0.7754(3) 0.80814(19) 0.0245(7) Uani 1 d . . .
C0DA C 0.3973(4) 0.4744(3) 0.9169(2) 0.0270(8) Uani 1 d . . .
C0EA C 0.6491(4) 0.3819(3) 0.9204(2) 0.0330(9) Uani 1 d . . .
H0EA H 0.7376 0.3496 0.9195 0.040 Uiso 1 calc . . R
C0FA C 0.3133(4) 0.8848(3) 0.9298(2) 0.0294(8) Uani 1 d . . .
C1AA C 0.3677(3) 0.6340(3) 0.7022(2) 0.0267(8) Uani 1 d . . .
C1BA C 0.2641(4) 1.0963(3) 0.8108(2) 0.0307(9) Uani 1 d . . .
H1BA H 0.1955 1.1479 0.8425 0.037 Uiso 1 calc . . R
C1CA C 0.6508(4) 0.8134(3) 0.4299(2) 0.0285(8) Uani 1 d . . .
C1DA C 0.7592(4) 0.7853(4) 0.3754(2) 0.0353(9) Uani 1 d . . .
H1DA H 0.7504 0.7832 0.3307 0.042 Uiso 1 calc . . R
C1EA C 0.8936(4) 0.7641(4) 0.4536(2) 0.0351(9) Uani 1 d . . .
H1EA H 0.9775 0.7471 0.4601 0.042 Uiso 1 calc . . R
C2AA C 0.3534(3) 0.9242(3) 0.74109(19) 0.0228(7) Uani 1 d . . .
C2BA C 0.6057(4) 0.4749(3) 0.8788(2) 0.0263(8) Uani 1 d . . .
C2CA C 0.7508(4) 0.3852(3) 0.7016(2) 0.0315(9) Uani 1 d . . .
H2CA H 0.7631 0.3314 0.7364 0.038 Uiso 1 calc . . R
C2DA C 0.3703(4) 0.6226(4) 0.5836(2) 0.0337(9) Uani 1 d . . .
H2DA H 0.3652 0.6581 0.5417 0.040 Uiso 1 calc . . R
C2EA C 0.7505(4) 0.4299(4) 0.5844(2) 0.0363(10) Uani 1 d . . .
H2EA H 0.7619 0.4022 0.5401 0.044 Uiso 1 calc . . R
C3AA C 0.4750(3) 1.0442(3) 0.73699(19) 0.0231(7) Uani 1 d . . .
C3BA C 0.3335(3) 0.8909(3) 0.6012(2) 0.0267(8) Uani 1 d . . .
H3BA H 0.3208 0.9658 0.6232 0.032 Uiso 1 calc . . R
H3BB H 0.2555 0.8985 0.5857 0.032 Uiso 1 calc . . R
C3CA C 0.6171(4) 1.1519(4) 0.7355(2) 0.0324(9) Uani 1 d . . .
H3CA H 0.6973 1.1636 0.7198 0.039 Uiso 1 calc . . R
C3DA C 0.7689(4) 0.3500(4) 0.6356(2) 0.0366(10) Uani 1 d . . .
H3DA H 0.7944 0.2694 0.6248 0.044 Uiso 1 calc . . R
C3EA C 0.2474(4) 0.9812(4) 0.9721(2) 0.0361(10) Uani 1 d . . .
H3EA H 0.1626 0.9914 0.9970 0.043 Uiso 1 calc . . R
C4BA C 0.4406(4) 0.8743(3) 0.8931(2) 0.0262(8) Uani 1 d . . .
C4CA C 0.4248(4) 0.8648(3) 0.4768(2) 0.0300(8) Uani 1 d . . .
H4CA H 0.3401 0.8817 0.4716 0.036 Uiso 1 calc . . R
C4DA C 0.5244(4) 0.8394(3) 0.4221(2) 0.0298(8) Uani 1 d . . .
H4DA H 0.5094 0.8391 0.3785 0.036 Uiso 1 calc . . R
C4EA C 0.3928(4) 0.4534(4) 0.6532(3) 0.0404(11) Uani 1 d . . .
H4EA H 0.4037 0.3729 0.6563 0.049 Uiso 1 calc . . R
C5AA C 0.3619(3) 0.6850(3) 0.6408(2) 0.0262(8) Uani 1 d . . .
C5BA C 0.6811(4) 0.8500(3) 0.8135(2) 0.0289(8) Uani 1 d . . .
H5BA H 0.7641 0.8388 0.7859 0.035 Uiso 1 calc . . R
C5DA C 0.4330(4) 0.3843(3) 0.9614(2) 0.0291(8) Uani 1 d . . .
C5EA C 0.8774(4) 0.7612(4) 0.3882(2) 0.0381(10) Uani 1 d . . .
H5EA H 0.9506 0.7420 0.3516 0.046 Uiso 1 calc . . R
C6 C 0.3044(4) 1.0643(4) 0.9786(2) 0.0386(10) Uani 1 d . . .
H6 H 0.2564 1.1302 1.0078 0.046 Uiso 1 calc . . R
C6AA C 0.6225(4) 0.9404(3) 0.8606(2) 0.0329(9) Uani 1 d . . .
H6AA H 0.6667 0.9915 0.8666 0.039 Uiso 1 calc . . R
C6BA C 0.3779(4) 1.1219(3) 0.7859(2) 0.0282(8) Uani 1 d . . .
C6CA C 0.3506(3) 0.8146(3) 0.7152(2) 0.0245(8) Uani 1 d . . .
C6DA C 0.3835(4) 0.5155(4) 0.7098(2) 0.0354(9) Uani 1 d . . .
H6DA H 0.3875 0.4798 0.7517 0.043 Uiso 1 calc . . R
C6EA C 0.4034(4) 1.2183(3) 0.8084(2) 0.0332(9) Uani 1 d . . .
H6EA H 0.3398 1.2736 0.8403 0.040 Uiso 1 calc . . R
C7AA C 0.2528(3) 0.9971(3) 0.7892(2) 0.0275(8) Uani 1 d . . .
H7AA H 0.1773 0.9778 0.8067 0.033 Uiso 1 calc . . R
C7BA C 0.6658(3) 0.8173(3) 0.4965(2) 0.0263(8) Uani 1 d . . .
C7CA C 0.4467(3) 0.8661(3) 0.5412(2) 0.0247(8) Uani 1 d . . .
C7DA C 0.7046(3) 0.5240(3) 0.8378(2) 0.0293(8) Uani 1 d . . .
H7DA H 0.7078 0.5876 0.8648 0.035 Uiso 1 calc . . R
H7DB H 0.7892 0.4624 0.8305 0.035 Uiso 1 calc . . R
C7EA C 0.3391(4) 0.3433(3) 1.0019(2) 0.0340(9) Uani 1 d . . .
H7EA H 0.3618 0.2837 1.0326 0.041 Uiso 1 calc . . R
C8AA C 0.6590(3) 0.6818(3) 0.7557(2) 0.0249(8) Uani 1 d . . .
C8BA C 0.4270(4) 1.0541(4) 0.9446(2) 0.0361(9) Uani 1 d . . .
H8BA H 0.4633 1.1112 0.9509 0.043 Uiso 1 calc . . R
C8CA C 0.7906(4) 0.7910(3) 0.5095(2) 0.0275(8) Uani 1 d . . .
C8DA C 0.1786(4) 0.4778(3) 0.9511(2) 0.0342(9) Uani 1 d . . .
H8DA H 0.0921 0.5071 0.9477 0.041 Uiso 1 calc . . R
C8EA C 0.2670(4) 0.5221(3) 0.9111(2) 0.0284(8) Uani 1 d . . .
C9AA C 0.7135(3) 0.5049(3) 0.7135(2) 0.0263(8) Uani 1 d . . .
C9BA C 0.4985(4) 0.9578(3) 0.8999(2) 0.0308(8) Uani 1 d . . .
C9CA C 0.7163(3) 0.5481(4) 0.5969(2) 0.0301(8) Uani 1 d . . .
H9CA H 0.7053 0.6017 0.5619 0.036 Uiso 1 calc . . R
C9DA C 0.5209(4) 1.2297(4) 0.7835(2) 0.0362(9) Uani 1 d . . .
H9DA H 0.5380 1.2933 0.7994 0.043 Uiso 1 calc . . R
C9EA C 0.5639(4) 0.3391(3) 0.9616(2) 0.0335(9) Uani 1 d . . .
H9EA H 0.5923 0.2784 0.9908 0.040 Uiso 1 calc . . R
C10 C 0.3865(4) 0.5054(4) 0.5918(3) 0.0381(10) Uani 1 d . . .
H10 H 0.3936 0.4593 0.5542 0.046 Uiso 1 calc . . R
C13 C 0.2141(4) 0.3901(4) 0.9968(2) 0.0373(10) Uani 1 d . . .
H13 H 0.1507 0.3628 1.0246 0.045 Uiso 1 calc . . R
O3 O 1.0231(3) 0.6801(3) 0.5992(2) 0.0473(8) Uani 1 d . . .
O6 O 0.9918(4) 0.4805(4) 0.8321(2) 0.0713(12) Uani 1 d . . .
C5 C 1.0816(9) 0.4362(9) 0.7712(5) 0.108(3) Uani 1 d . . .
C3 C 1.0458(5) 0.5587(5) 0.5921(3) 0.0559(15) Uani 1 d . . .
O3AA O -0.0753(4) 1.1580(4) 0.8073(3) 0.0746(13) Uani 1 d . . .
C1 C -0.1245(8) 1.0829(7) 0.8510(4) 0.085(2) Uani 1 d . . .
O1 O 0.8958(3) 1.0352(3) 0.59624(16) 0.0374(7) Uani 1 d . . .
O5AA O 1.0047(4) 0.7876(4) 0.7265(2) 0.0715(12) Uani 1 d . . .
O6AA O 0.0239(4) 0.8043(4) 0.9746(3) 0.0838(16) Uani 1 d . . .
O1AA O 1.1126(3) 0.8533(3) 0.52860(17) 0.0393(7) Uani 1 d . . .
O4AA O 0.9805(4) 0.2791(4) 0.8963(3) 0.0708(13) Uani 1 d . . .
O7AA O 0.0431(3) 1.0023(3) 0.69442(19) 0.0522(9) Uani 1 d . . .
O2 O 0.0027(3) 0.6951(4) 0.8532(2) 0.0597(11) Uani 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
Zn1 O0AA 1.999(3) . ?
Zn1 O4 2.021(3) . ?
Zn1 N5 2.186(3) . ?
Zn1 N7CA 2.162(3) . ?
Zn1 N20 2.041(3) . ?
Zn2 O2AA 2.021(3) . ?
Zn2 O11 1.997(3) . ?
Zn2 N5CA 2.166(3) . ?
Zn2 N7 2.195(3) . ?
Zn2 N19 2.077(3) . ?
O0AA C0FA 1.315(5) . ?
O2AA C8CA 1.304(5) . ?
O4 C8EA 1.318(5) . ?
O11 C0AA 1.321(5) . ?
N2 C7DA 1.458(5) . ?
N2 C8AA 1.357(5) . ?
N2 C9AA 1.388(5) . ?
N5 C0CA 1.325(5) . ?
N5 C4BA 1.361(5) . ?
N5CA C7BA 1.376(5) . ?
N5CA C7CA 1.335(5) . ?
N6AA C3BA 1.456(5) . ?
N6AA C5AA 1.385(5) . ?
N6AA C6CA 1.357(5) . ?
N7 C2AA 1.331(4) . ?
N7 C3AA 1.361(5) . ?
N7CA C0DA 1.378(5) . ?
N7CA C2BA 1.324(5) . ?
N19 C0BA 1.392(5) . ?
N19 C8AA 1.314(5) . ?
N20 C1AA 1.399(5) . ?
N20 C6CA 1.336(5) . ?
C0AA C3AA 1.432(5) . ?
C0AA C3CA 1.381(6) . ?
C0BA C9AA 1.391(5) . ?
C0BA C9CA 1.404(6) . ?
C0CA C5BA 1.402(6) . ?
C0CA C8AA 1.480(5) . ?
C0DA C5DA 1.411(5) . ?
C0DA C8EA 1.439(6) . ?
C0EA C2BA 1.414(5) . ?
C0EA C9EA 1.354(6) . ?
C0FA C3EA 1.380(6) . ?
C0FA C4BA 1.434(5) . ?
C1AA C5AA 1.385(6) . ?
C1AA C6DA 1.403(5) . ?
C1BA C6BA 1.407(6) . ?
C1BA C7AA 1.366(6) . ?
C1CA C1DA 1.411(6) . ?
C1CA C4DA 1.417(6) . ?
C1CA C7BA 1.422(6) . ?
C1DA C5EA 1.368(6) . ?
C1EA C5EA 1.402(7) . ?
C1EA C8CA 1.393(5) . ?
C2AA C6CA 1.477(5) . ?
C2AA C7AA 1.397(5) . ?
C2BA C7DA 1.512(5) . ?
C2CA C3DA 1.387(6) . ?
C2CA C9AA 1.396(5) . ?
C2DA C5AA 1.396(6) . ?
C2DA C10 1.388(6) . ?
C2EA C3DA 1.403(7) . ?
C2EA C9CA 1.384(6) . ?
C3AA C6BA 1.413(5) . ?
C3BA C7CA 1.514(5) . ?
C3CA C9DA 1.400(6) . ?
C3EA C6 1.402(7) . ?
C4BA C9BA 1.414(6) . ?
C4CA C4DA 1.356(6) . ?
C4CA C7CA 1.403(6) . ?
C4EA C6DA 1.382(7) . ?
C4EA C10 1.389(7) . ?
C5BA C6AA 1.381(6) . ?
C5DA C7EA 1.406(6) . ?
C5DA C9EA 1.411(6) . ?
C6 C8BA 1.373(7) . ?
C6AA C9BA 1.403(6) . ?
C6BA C6EA 1.425(6) . ?
C6EA C9DA 1.367(6) . ?
C7BA C8CA 1.440(5) . ?
C7EA C13 1.378(6) . ?
C8BA C9BA 1.415(6) . ?
C8DA C8EA 1.381(5) . ?
C8DA C13 1.411(6) . ?
O3 C3 1.427(6) . ?
O6 C5 1.410(9) . ?
O3AA C1 1.406(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
O0AA Zn1 O4 90.56(12) . . ?
O0AA Zn1 N5 79.13(12) . . ?
O0AA Zn1 N7CA 116.09(12) . . ?
O0AA Zn1 N20 120.96(12) . . ?
O4 Zn1 N5 167.50(13) . . ?
O4 Zn1 N7CA 79.83(11) . . ?
O4 Zn1 N20 95.32(12) . . ?
N7CA Zn1 N5 98.25(12) . . ?
N20 Zn1 N5 96.05(12) . . ?
N20 Zn1 N7CA 122.79(13) . . ?
O2AA Zn2 N5CA 80.51(11) . . ?
O2AA Zn2 N7 167.61(12) . . ?
O2AA Zn2 N19 94.06(12) . . ?
O11 Zn2 O2AA 89.47(11) . . ?
O11 Zn2 N5CA 124.02(11) . . ?
O11 Zn2 N7 78.68(11) . . ?
O11 Zn2 N19 122.65(12) . . ?
N5CA Zn2 N7 103.07(11) . . ?
N19 Zn2 N5CA 112.97(12) . . ?
N19 Zn2 N7 95.36(11) . . ?
C0FA O0AA Zn1 116.1(2) . . ?
C8CA O2AA Zn2 114.0(2) . . ?
C8EA O4 Zn1 111.1(2) . . ?
C0AA O11 Zn2 116.5(2) . . ?
C8AA N2 C7DA 125.3(3) . . ?
C8AA N2 C9AA 106.6(3) . . ?
C9AA N2 C7DA 127.1(3) . . ?
C0CA N5 Zn1 131.0(3) . . ?
C0CA N5 C4BA 119.0(3) . . ?
C4BA N5 Zn1 109.5(2) . . ?
C7BA N5CA Zn2 108.4(2) . . ?
C7CA N5CA Zn2 133.3(3) . . ?
C7CA N5CA C7BA 118.2(3) . . ?
C5AA N6AA C3BA 127.2(3) . . ?
C6CA N6AA C3BA 125.6(3) . . ?
C6CA N6AA C5AA 107.0(3) . . ?
C2AA N7 Zn2 131.1(3) . . ?
C2AA N7 C3AA 118.5(3) . . ?
C3AA N7 Zn2 110.2(2) . . ?
C0DA N7CA Zn1 106.0(2) . . ?
C2BA N7CA Zn1 134.0(3) . . ?
C2BA N7CA C0DA 118.3(3) . . ?
C0BA N19 Zn2 126.2(3) . . ?
C8AA N19 Zn2 128.2(3) . . ?
C8AA N19 C0BA 105.5(3) . . ?
C1AA N20 Zn1 125.3(3) . . ?
C6CA N20 Zn1 129.3(3) . . ?
C6CA N20 C1AA 105.2(3) . . ?
O11 C0AA C3AA 118.9(3) . . ?
O11 C0AA C3CA 124.1(3) . . ?
C3CA C0AA C3AA 117.0(4) . . ?
N19 C0BA C9CA 131.0(4) . . ?
C9AA C0BA N19 109.2(4) . . ?
C9AA C0BA C9CA 119.8(4) . . ?
N5 C0CA C5BA 123.7(4) . . ?
N5 C0CA C8AA 113.3(3) . . ?
C5BA C0CA C8AA 123.0(3) . . ?
N7CA C0DA C5DA 122.4(4) . . ?
N7CA C0DA C8EA 116.8(3) . . ?
C5DA C0DA C8EA 120.8(4) . . ?
C9EA C0EA C2BA 119.6(4) . . ?
O0AA C0FA C3EA 124.0(4) . . ?
O0AA C0FA C4BA 118.7(3) . . ?
C3EA C0FA C4BA 117.3(4) . . ?
N20 C1AA C6DA 129.7(4) . . ?
C5AA C1AA N20 109.2(3) . . ?
C5AA C1AA C6DA 121.1(4) . . ?
C7AA C1BA C6BA 119.8(4) . . ?
C1DA C1CA C4DA 123.3(4) . . ?
C1DA C1CA C7BA 119.8(4) . . ?
C4DA C1CA C7BA 116.9(4) . . ?
C5EA C1DA C1CA 118.9(4) . . ?
C8CA C1EA C5EA 122.0(4) . . ?
N7 C2AA C6CA 114.0(3) . . ?
N7 C2AA C7AA 122.9(4) . . ?
C7AA C2AA C6CA 123.1(3) . . ?
N7CA C2BA C0EA 122.3(4) . . ?
N7CA C2BA C7DA 120.8(3) . . ?
C0EA C2BA C7DA 116.8(3) . . ?
C3DA C2CA C9AA 115.7(4) . . ?
C10 C2DA C5AA 116.0(4) . . ?
C9CA C2EA C3DA 121.6(4) . . ?
N7 C3AA C0AA 115.6(3) . . ?
N7 C3AA C6BA 121.9(3) . . ?
C6BA C3AA C0AA 122.4(4) . . ?
N6AA C3BA C7CA 112.0(3) . . ?
C0AA C3CA C9DA 120.8(4) . . ?
C2CA C3DA C2EA 121.9(4) . . ?
C0FA C3EA C6 120.7(4) . . ?
N5 C4BA C0FA 116.3(4) . . ?
N5 C4BA C9BA 121.4(3) . . ?
C9BA C4BA C0FA 122.2(4) . . ?
C4DA C4CA C7CA 120.0(4) . . ?
C4CA C4DA C1CA 120.0(4) . . ?
C6DA C4EA C10 121.8(4) . . ?
N6AA C5AA C1AA 106.4(3) . . ?
N6AA C5AA C2DA 131.3(4) . . ?
C1AA C5AA C2DA 122.3(4) . . ?
C6AA C5BA C0CA 117.3(4) . . ?
C0DA C5DA C9EA 116.9(4) . . ?
C7EA C5DA C0DA 119.5(4) . . ?
C7EA C5DA C9EA 123.6(4) . . ?
C1DA C5EA C1EA 122.0(4) . . ?
C8BA C6 C3EA 122.5(4) . . ?
C5BA C6AA C9BA 120.7(4) . . ?
C1BA C6BA C3AA 117.6(4) . . ?
C1BA C6BA C6EA 124.4(4) . . ?
C3AA C6BA C6EA 118.0(4) . . ?
N6AA C6CA C2AA 121.7(3) . . ?
N20 C6CA N6AA 112.2(3) . . ?
N20 C6CA C2AA 125.9(4) . . ?
C4EA C6DA C1AA 116.7(4) . . ?
C9DA C6EA C6BA 118.9(4) . . ?
C1BA C7AA C2AA 119.1(4) . . ?
N5CA C7BA C1CA 122.3(3) . . ?
N5CA C7BA C8CA 116.7(4) . . ?
C1CA C7BA C8CA 121.0(3) . . ?
N5CA C7CA C3BA 119.0(3) . . ?
N5CA C7CA C4CA 122.6(3) . . ?
C4CA C7CA C3BA 118.5(3) . . ?
N2 C7DA C2BA 116.6(3) . . ?
C13 C7EA C5DA 119.7(4) . . ?
N2 C8AA C0CA 120.8(3) . . ?
N19 C8AA N2 112.9(3) . . ?
N19 C8AA C0CA 125.9(3) . . ?
C6 C8BA C9BA 119.3(4) . . ?
O2AA C8CA C1EA 123.8(4) . . ?
O2AA C8CA C7BA 119.8(3) . . ?
C1EA C8CA C7BA 116.4(4) . . ?
C8EA C8DA C13 121.3(4) . . ?
O4 C8EA C0DA 118.3(3) . . ?
O4 C8EA C8DA 124.1(4) . . ?
C8DA C8EA C0DA 117.6(4) . . ?
N2 C9AA C0BA 105.8(3) . . ?
N2 C9AA C2CA 130.7(4) . . ?
C0BA C9AA C2CA 123.5(4) . . ?
C4BA C9BA C8BA 118.0(4) . . ?
C6AA C9BA C4BA 117.6(4) . . ?
C6AA C9BA C8BA 124.4(4) . . ?
C2EA C9CA C0BA 117.4(4) . . ?
C6EA C9DA C3CA 122.8(4) . . ?
C0EA C9EA C5DA 120.2(4) . . ?
C2DA C10 C4EA 122.2(4) . . ?
C7EA C13 C8DA 121.1(4) . . ?

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
Zn1 O0AA C0FA C3EA 171.6(3) . . . . ?
Zn1 O0AA C0FA C4BA -6.0(4) . . . . ?
Zn1 O4 C8EA C0DA -23.3(5) . . . . ?
Zn1 O4 C8EA C8DA 157.9(4) . . . . ?
Zn1 N5 C0CA C5BA 176.2(3) . . . . ?
Zn1 N5 C0CA C8AA -1.5(5) . . . . ?
Zn1 N5 C4BA C0FA 1.1(4) . . . . ?
Zn1 N5 C4BA C9BA -174.3(3) . . . . ?
Zn1 N7CA C0DA C5DA -161.9(3) . . . . ?
Zn1 N7CA C0DA C8EA 17.2(4) . . . . ?
Zn1 N7CA C2BA C0EA 159.8(3) . . . . ?
Zn1 N7CA C2BA C7DA -16.5(6) . . . . ?
Zn1 N20 C1AA C5AA -177.5(2) . . . . ?
Zn1 N20 C1AA C6DA 0.5(5) . . . . ?
Zn1 N20 C6CA N6AA 177.1(2) . . . . ?
Zn1 N20 C6CA C2AA 3.5(5) . . . . ?
Zn2 O2AA C8CA C1EA 174.2(3) . . . . ?
Zn2 O2AA C8CA C7BA -6.3(4) . . . . ?
Zn2 O11 C0AA C3AA -2.7(4) . . . . ?
Zn2 O11 C0AA C3CA 177.2(3) . . . . ?
Zn2 N5CA C7BA C1CA -176.2(3) . . . . ?
Zn2 N5CA C7BA C8CA 5.0(4) . . . . ?
Zn2 N5CA C7CA C3BA -6.8(5) . . . . ?
Zn2 N5CA C7CA C4CA 174.5(3) . . . . ?
Zn2 N7 C2AA C6CA -2.2(5) . . . . ?
Zn2 N7 C2AA C7AA 178.5(3) . . . . ?
Zn2 N7 C3AA C0AA -1.6(4) . . . . ?
Zn2 N7 C3AA C6BA -179.2(3) . . . . ?
Zn2 N19 C0BA C9AA 178.8(2) . . . . ?
Zn2 N19 C0BA C9CA -2.1(5) . . . . ?
Zn2 N19 C8AA N2 -179.8(2) . . . . ?
Zn2 N19 C8AA C0CA 7.8(5) . . . . ?
O0AA Zn1 O4 C8EA -91.7(3) . . . . ?
O0AA Zn1 N5 C0CA -175.1(3) . . . . ?
O0AA Zn1 N5 C4BA -3.1(2) . . . . ?
O0AA Zn1 N7CA C0DA 63.3(3) . . . . ?
O0AA Zn1 N7CA C2BA -100.9(4) . . . . ?
O0AA Zn1 N20 C1AA -143.7(3) . . . . ?
O0AA Zn1 N20 C6CA 40.3(3) . . . . ?
O0AA C0FA C3EA C6 -178.0(4) . . . . ?
O0AA C0FA C4BA N5 3.1(5) . . . . ?
O0AA C0FA C4BA C9BA 178.4(4) . . . . ?
O2AA Zn2 O11 C0AA 177.7(3) . . . . ?
O2AA Zn2 N5CA C7BA -6.2(2) . . . . ?
O2AA Zn2 N5CA C7CA 177.9(3) . . . . ?
O2AA Zn2 N7 C2AA 168.5(5) . . . . ?
O2AA Zn2 N7 C3AA -16.9(7) . . . . ?
O2AA Zn2 N19 C0BA -52.1(3) . . . . ?
O2AA Zn2 N19 C8AA 127.0(3) . . . . ?
O4 Zn1 O0AA C0FA 177.8(3) . . . . ?
O4 Zn1 N5 C0CA 149.9(5) . . . . ?
O4 Zn1 N5 C4BA -38.0(6) . . . . ?
O4 Zn1 N7CA C0DA -22.3(3) . . . . ?
O4 Zn1 N7CA C2BA 173.5(4) . . . . ?
O4 Zn1 N20 C1AA -49.9(3) . . . . ?
O4 Zn1 N20 C6CA 134.1(3) . . . . ?
O11 Zn2 O2AA C8CA -117.9(3) . . . . ?
O11 Zn2 N5CA C7BA 76.6(2) . . . . ?
O11 Zn2 N5CA C7CA -99.2(3) . . . . ?
O11 Zn2 N7 C2AA -174.4(3) . . . . ?
O11 Zn2 N7 C3AA 0.2(2) . . . . ?
O11 Zn2 N19 C0BA -144.0(3) . . . . ?
O11 Zn2 N19 C8AA 35.0(3) . . . . ?
O11 C0AA C3AA N7 2.9(5) . . . . ?
O11 C0AA C3AA C6BA -179.5(3) . . . . ?
O11 C0AA C3CA C9DA 179.0(4) . . . . ?
N5 Zn1 O0AA C0FA 4.9(3) . . . . ?
N5 Zn1 O4 C8EA -57.4(6) . . . . ?
N5 Zn1 N7CA C0DA 145.2(3) . . . . ?
N5 Zn1 N7CA C2BA -19.0(4) . . . . ?
N5 Zn1 N20 C1AA 135.3(3) . . . . ?
N5 Zn1 N20 C6CA -40.7(3) . . . . ?
N5 C0CA C5BA C6AA -3.4(6) . . . . ?
N5 C0CA C8AA N2 -64.4(4) . . . . ?
N5 C0CA C8AA N19 107.4(4) . . . . ?
N5 C4BA C9BA C6AA -3.6(6) . . . . ?
N5 C4BA C9BA C8BA 175.2(4) . . . . ?
N5CA Zn2 O2AA C8CA 6.8(3) . . . . ?
N5CA Zn2 O11 C0AA 99.5(3) . . . . ?
N5CA Zn2 N7 C2AA 62.9(3) . . . . ?
N5CA Zn2 N7 C3AA -122.4(2) . . . . ?
N5CA Zn2 N19 C0BA 29.3(3) . . . . ?
N5CA Zn2 N19 C8AA -151.6(3) . . . . ?
N5CA C7BA C8CA O2AA 0.5(5) . . . . ?
N5CA C7BA C8CA C1EA 180.0(3) . . . . ?
N6AA C3BA C7CA N5CA -53.9(5) . . . . ?
N6AA C3BA C7CA C4CA 124.9(4) . . . . ?
N7 Zn2 O2AA C8CA -101.1(6) . . . . ?
N7 Zn2 O11 C0AA 1.3(3) . . . . ?
N7 Zn2 N5CA C7BA 161.7(2) . . . . ?
N7 Zn2 N5CA C7CA -14.2(3) . . . . ?
N7 Zn2 N19 C0BA 136.0(3) . . . . ?
N7 Zn2 N19 C8AA -45.0(3) . . . . ?
N7 C2AA C6CA N6AA -64.1(4) . . . . ?
N7 C2AA C6CA N20 109.0(4) . . . . ?
N7 C2AA C7AA C1BA -1.4(6) . . . . ?
N7 C3AA C6BA C1BA 0.6(6) . . . . ?
N7 C3AA C6BA C6EA 178.3(4) . . . . ?
N7CA Zn1 O0AA C0FA 98.8(3) . . . . ?
N7CA Zn1 O4 C8EA 24.8(3) . . . . ?
N7CA Zn1 N5 C0CA 69.7(3) . . . . ?
N7CA Zn1 N5 C4BA -118.2(2) . . . . ?
N7CA Zn1 N20 C1AA 31.4(3) . . . . ?
N7CA Zn1 N20 C6CA -144.6(3) . . . . ?
N7CA C0DA C5DA C7EA 177.2(4) . . . . ?
N7CA C0DA C5DA C9EA -3.7(6) . . . . ?
N7CA C0DA C8EA O4 2.8(6) . . . . ?
N7CA C0DA C8EA C8DA -178.2(4) . . . . ?
N7CA C2BA C7DA N2 -35.9(5) . . . . ?
N19 Zn2 O2AA C8CA 119.4(3) . . . . ?
N19 Zn2 O11 C0AA -87.8(3) . . . . ?
N19 Zn2 N5CA C7BA -96.6(2) . . . . ?
N19 Zn2 N5CA C7CA 87.5(3) . . . . ?
N19 Zn2 N7 C2AA -52.2(3) . . . . ?
N19 Zn2 N7 C3AA 122.5(2) . . . . ?
N19 C0BA C9AA N2 1.3(4) . . . . ?
N19 C0BA C9AA C2CA -178.1(3) . . . . ?
N19 C0BA C9CA C2EA 179.9(4) . . . . ?
N20 Zn1 O0AA C0FA -85.7(3) . . . . ?
N20 Zn1 O4 C8EA 147.2(3) . . . . ?
N20 Zn1 N5 C0CA -54.7(3) . . . . ?
N20 Zn1 N5 C4BA 117.3(2) . . . . ?
N20 Zn1 N7CA C0DA -112.1(3) . . . . ?
N20 Zn1 N7CA C2BA 83.7(4) . . . . ?
N20 C1AA C5AA N6AA 0.6(4) . . . . ?
N20 C1AA C5AA C2DA 178.7(3) . . . . ?
N20 C1AA C6DA C4EA -177.8(4) . . . . ?
C0AA C3AA C6BA C1BA -176.8(4) . . . . ?
C0AA C3AA C6BA C6EA 0.9(6) . . . . ?
C0AA C3CA C9DA C6EA 0.2(7) . . . . ?
C0BA N19 C8AA N2 -0.6(4) . . . . ?
C0BA N19 C8AA C0CA -173.0(3) . . . . ?
C0CA N5 C4BA C0FA 174.2(3) . . . . ?
C0CA N5 C4BA C9BA -1.1(5) . . . . ?
C0CA C5BA C6AA C9BA -1.7(6) . . . . ?
C0DA N7CA C2BA C0EA -3.0(6) . . . . ?
C0DA N7CA C2BA C7DA -179.3(4) . . . . ?
C0DA C5DA C7EA C13 1.2(6) . . . . ?
C0DA C5DA C9EA C0EA -0.1(6) . . . . ?
C0EA C2BA C7DA N2 147.6(4) . . . . ?
C0FA C3EA C6 C8BA -0.6(7) . . . . ?
C0FA C4BA C9BA C6AA -178.7(4) . . . . ?
C0FA C4BA C9BA C8BA 0.1(6) . . . . ?
C1AA N20 C6CA N6AA 0.5(4) . . . . ?
C1AA N20 C6CA C2AA -173.2(3) . . . . ?
C1BA C6BA C6EA C9DA 175.8(4) . . . . ?
C1CA C1DA C5EA C1EA -0.2(7) . . . . ?
C1CA C7BA C8CA O2AA -178.4(3) . . . . ?
C1CA C7BA C8CA C1EA 1.1(5) . . . . ?
C1DA C1CA C4DA C4CA 179.5(4) . . . . ?
C1DA C1CA C7BA N5CA -179.9(3) . . . . ?
C1DA C1CA C7BA C8CA -1.1(6) . . . . ?
C2AA N7 C3AA C0AA 173.8(3) . . . . ?
C2AA N7 C3AA C6BA -3.8(5) . . . . ?
C2BA N7CA C0DA C5DA 5.2(6) . . . . ?
C2BA N7CA C0DA C8EA -175.6(4) . . . . ?
C2BA C0EA C9EA C5DA 2.2(7) . . . . ?
C3AA N7 C2AA C6CA -176.5(3) . . . . ?
C3AA N7 C2AA C7AA 4.2(5) . . . . ?
C3AA C0AA C3CA C9DA -1.1(6) . . . . ?
C3AA C6BA C6EA C9DA -1.8(6) . . . . ?
C3BA N6AA C5AA C1AA -175.4(3) . . . . ?
C3BA N6AA C5AA C2DA 6.7(6) . . . . ?
C3BA N6AA C6CA N20 175.1(3) . . . . ?
C3BA N6AA C6CA C2AA -10.9(5) . . . . ?
C3CA C0AA C3AA N7 -177.0(3) . . . . ?
C3CA C0AA C3AA C6BA 0.5(6) . . . . ?
C3DA C2CA C9AA N2 178.7(4) . . . . ?
C3DA C2CA C9AA C0BA -2.1(6) . . . . ?
C3DA C2EA C9CA C0BA -1.0(6) . . . . ?
C3EA C0FA C4BA N5 -174.7(4) . . . . ?
C3EA C0FA C4BA C9BA 0.6(6) . . . . ?
C3EA C6 C8BA C9BA 1.4(7) . . . . ?
C4BA N5 C0CA C5BA 4.8(6) . . . . ?
C4BA N5 C0CA C8AA -173.0(3) . . . . ?
C4BA C0FA C3EA C6 -0.4(6) . . . . ?
C4DA C1CA C1DA C5EA -179.9(4) . . . . ?
C4DA C1CA C7BA N5CA 0.6(5) . . . . ?
C4DA C1CA C7BA C8CA 179.4(3) . . . . ?
C4DA C4CA C7CA N5CA 0.6(6) . . . . ?
C4DA C4CA C7CA C3BA -178.0(4) . . . . ?
C5AA N6AA C3BA C7CA -64.4(5) . . . . ?
C5AA N6AA C6CA N20 -0.2(4) . . . . ?
C5AA N6AA C6CA C2AA 173.8(3) . . . . ?
C5AA C1AA C6DA C4EA 0.0(6) . . . . ?
C5AA C2DA C10 C4EA 0.7(6) . . . . ?
C5BA C0CA C8AA N2 117.8(4) . . . . ?
C5BA C0CA C8AA N19 -70.4(5) . . . . ?
C5BA C6AA C9BA C4BA 5.0(6) . . . . ?
C5BA C6AA C9BA C8BA -173.7(4) . . . . ?
C5DA C0DA C8EA O4 -178.0(4) . . . . ?
C5DA C0DA C8EA C8DA 0.9(6) . . . . ?
C5DA C7EA C13 C8DA 0.6(7) . . . . ?
C5EA C1EA C8CA O2AA 178.8(4) . . . . ?
C5EA C1EA C8CA C7BA -0.7(6) . . . . ?
C6 C8BA C9BA C4BA -1.1(6) . . . . ?
C6 C8BA C9BA C6AA 177.6(4) . . . . ?
C6BA C1BA C7AA C2AA -1.9(6) . . . . ?
C6BA C6EA C9DA C3CA 1.3(7) . . . . ?
C6CA N6AA C3BA C7CA 121.2(4) . . . . ?
C6CA N6AA C5AA C1AA -0.3(4) . . . . ?
C6CA N6AA C5AA C2DA -178.2(4) . . . . ?
C6CA N20 C1AA C5AA -0.7(4) . . . . ?
C6CA N20 C1AA C6DA 177.3(4) . . . . ?
C6CA C2AA C7AA C1BA 179.3(4) . . . . ?
C6DA C1AA C5AA N6AA -177.6(3) . . . . ?
C6DA C1AA C5AA C2DA 0.5(6) . . . . ?
C6DA C4EA C10 C2DA -0.2(7) . . . . ?
C7AA C1BA C6BA C3AA 2.3(6) . . . . ?
C7AA C1BA C6BA C6EA -175.3(4) . . . . ?
C7AA C2AA C6CA N6AA 115.2(4) . . . . ?
C7AA C2AA C6CA N20 -71.7(5) . . . . ?
C7BA N5CA C7CA C3BA 177.6(3) . . . . ?
C7BA N5CA C7CA C4CA -1.0(5) . . . . ?
C7BA C1CA C1DA C5EA 0.7(6) . . . . ?
C7BA C1CA C4DA C4CA -1.0(6) . . . . ?
C7CA N5CA C7BA C1CA 0.4(5) . . . . ?
C7CA N5CA C7BA C8CA -178.4(3) . . . . ?
C7CA C4CA C4DA C1CA 0.4(6) . . . . ?
C7DA N2 C8AA N19 170.6(3) . . . . ?
C7DA N2 C8AA C0CA -16.6(5) . . . . ?
C7DA N2 C9AA C0BA -170.5(3) . . . . ?
C7DA N2 C9AA C2CA 8.8(6) . . . . ?
C7EA C5DA C9EA C0EA 179.0(4) . . . . ?
C8AA N2 C7DA C2BA 113.8(4) . . . . ?
C8AA N2 C9AA C0BA -1.6(4) . . . . ?
C8AA N2 C9AA C2CA 177.7(4) . . . . ?
C8AA N19 C0BA C9AA -0.5(4) . . . . ?
C8AA N19 C0BA C9CA 178.7(4) . . . . ?
C8AA C0CA C5BA C6AA 174.2(4) . . . . ?
C8CA C1EA C5EA C1DA 0.3(7) . . . . ?
C8EA C0DA C5DA C7EA -2.0(6) . . . . ?
C8EA C0DA C5DA C9EA 177.2(4) . . . . ?
C8EA C8DA C13 C7EA -1.7(7) . . . . ?
C9AA N2 C7DA C2BA -79.3(5) . . . . ?
C9AA N2 C8AA N19 1.4(4) . . . . ?
C9AA N2 C8AA C0CA 174.2(3) . . . . ?
C9AA C0BA C9CA C2EA -1.0(5) . . . . ?
C9AA C2CA C3DA C2EA -0.1(6) . . . . ?
C9CA C0BA C9AA N2 -177.9(3) . . . . ?
C9CA C0BA C9AA C2CA 2.7(5) . . . . ?
C9CA C2EA C3DA C2CA 1.6(6) . . . . ?
C9EA C0EA C2BA N7CA -0.7(7) . . . . ?
C9EA C0EA C2BA C7DA 175.7(4) . . . . ?
C9EA C5DA C7EA C13 -177.9(4) . . . . ?
C10 C2DA C5AA N6AA 176.8(4) . . . . ?
C10 C2DA C5AA C1AA -0.8(6) . . . . ?
C10 C4EA C6DA C1AA -0.2(6) . . . . ?
C13 C8DA C8EA O4 179.8(4) . . . . ?
C13 C8DA C8EA C0DA 0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.012
_oxdiff_exptl_absorpt_empirical_full_min 0.439
####################################################################### 
# 
# 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_exp_10738
_database_code_depnum_ccdc_archive 'CCDC 2007032'
loop_
_audit_author_name
_audit_author_address
'Huawen Wen'
;Guangzhou Institute of Technology
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H18 N4 O2, C2 H6 O1'
_chemical_formula_sum            'C28 H24 N4 O3'
_chemical_formula_weight         464.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8401(2)
_cell_length_b                   15.7704(3)
_cell_length_c                   16.9216(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.928(3)
_cell_angle_gamma                90.00
_cell_volume                     2279.45(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      66.6930
_cell_measurement_theta_min      2.7025
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 There are some disorders of solvent molecules in the crystal, 
which could cause some A or B level alerts but little effect on 
the molecular structure of the analyte. 
;
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19470
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.89
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7938  126.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega  124.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -130.0000   38.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  133.00  170.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   29.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  -38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   39.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   95.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega  108.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   17.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  131.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 26 omega   92.00  127.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 27 omega   15.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 31 omega   51.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   56.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 33 omega  113.00  157.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 34 omega   83.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 35 omega   52.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   66.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   23.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1216994000
_diffrn_orient_matrix_UB_12      -0.0714596000
_diffrn_orient_matrix_UB_13      0.0253380000
_diffrn_orient_matrix_UB_21      0.0084479000
_diffrn_orient_matrix_UB_22      0.0171748000
_diffrn_orient_matrix_UB_23      0.0906696000
_diffrn_orient_matrix_UB_31      -0.1327893000
_diffrn_orient_matrix_UB_32      -0.0643845000
_diffrn_orient_matrix_UB_33      -0.0039720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3244
_reflns_number_total             4047
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.024
_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)+(0.0726P)²+0.3767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1309
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2271(2) 1.09282(11) 0.04644(11) 0.0595(4) Uani 1 1 d . . .
C2 C 0.1258(2) 1.15368(12) 0.00668(12) 0.0667(5) Uani 1 1 d . . .
H2 H 0.1131 1.2046 0.0342 0.080 Uiso 1 1 calc R . .
C3 C 0.0412(2) 1.14132(12) -0.07396(13) 0.0699(5) Uani 1 1 d . . .
H3 H -0.0298 1.1839 -0.1006 0.084 Uiso 1 1 calc R . .
C4 C 0.0583(2) 1.06946(13) -0.11547(13) 0.0708(5) Uani 1 1 d . . .
H4 H 0.0007 1.0627 -0.1708 0.085 Uiso 1 1 calc R . .
C5 C 0.16163(19) 1.00495(11) -0.07619(11) 0.0579(4) Uani 1 1 d . . .
C6 C 0.24738(18) 1.01691(10) 0.00566(10) 0.0510(4) Uani 1 1 d . . .
C7 C 0.37603(18) 0.88985(10) 0.01024(10) 0.0513(4) Uani 1 1 d . . .
C8 C 0.2965(2) 0.87212(12) -0.07153(11) 0.0646(5) Uani 1 1 d . . .
H8 H 0.3169 0.8211 -0.0968 0.078 Uiso 1 1 calc R . .
C9 C 0.1902(2) 0.92891(13) -0.11378(12) 0.0702(5) Uani 1 1 d . . .
H9 H 0.1350 0.9173 -0.1688 0.084 Uiso 1 1 calc R . .
C10 C 0.49225(18) 0.82861(10) 0.05574(10) 0.0509(4) Uani 1 1 d . . .
C11 C 0.63924(19) 0.71808(11) 0.08261(10) 0.0559(4) Uani 1 1 d . . .
C12 C 0.67521(19) 0.76771(10) 0.15307(11) 0.0554(4) Uani 1 1 d . . .
C13 C 0.7851(2) 0.74308(13) 0.22420(12) 0.0667(5) Uani 1 1 d . . .
H13 H 0.8071 0.7767 0.2724 0.080 Uiso 1 1 calc R . .
C14 C 0.8598(2) 0.66727(14) 0.22059(13) 0.0741(5) Uani 1 1 d . . .
H14 H 0.9358 0.6481 0.2677 0.089 Uiso 1 1 calc R . .
C15 C 0.8277(2) 0.61786(13) 0.15038(13) 0.0733(5) Uani 1 1 d . . .
H15 H 0.8833 0.5663 0.1505 0.088 Uiso 1 1 calc R . .
C16 C 0.7178(2) 0.64161(12) 0.08065(12) 0.0658(5) Uani 1 1 d . . .
H16 H 0.6960 0.6073 0.0329 0.079 Uiso 1 1 calc R . .
C17 C 0.58083(19) 0.90679(10) 0.19427(10) 0.0546(4) Uani 1 1 d . . .
H17A H 0.5748 0.9623 0.1663 0.065 Uiso 1 1 calc R . .
H17B H 0.6806 0.9050 0.2375 0.065 Uiso 1 1 calc R . .
C18 C 0.44624(19) 0.89943(10) 0.23347(10) 0.0520(4) Uani 1 1 d . . .
C19 C 0.3989(2) 0.81935(10) 0.25587(10) 0.0581(4) Uani 1 1 d . . .
H19 H 0.4475 0.7691 0.2435 0.070 Uiso 1 1 calc R . .
C20 C 0.2839(2) 0.81495(11) 0.29515(11) 0.0614(4) Uani 1 1 d . . .
H20 H 0.2518 0.7614 0.3107 0.074 Uiso 1 1 calc R . .
C21 C 0.2113(2) 0.88959(11) 0.31307(11) 0.0567(4) Uani 1 1 d . . .
C22 C 0.26352(19) 0.96701(10) 0.28674(10) 0.0559(4) Uani 1 1 d . . .
C23 C 0.1889(2) 1.04335(12) 0.30069(13) 0.0704(5) Uani 1 1 d . . .
C24 C 0.0711(2) 1.04120(13) 0.33935(14) 0.0744(5) Uani 1 1 d . . .
H24 H 0.0222 1.0926 0.3486 0.089 Uiso 1 1 calc R . .
C25 C 0.0217(2) 0.96492(13) 0.36531(13) 0.0717(5) Uani 1 1 d . . .
H25 H -0.0607 0.9649 0.3919 0.086 Uiso 1 1 calc R . .
C26 C 0.0895(2) 0.89035(12) 0.35325(12) 0.0658(5) Uani 1 1 d . . .
H26 H 0.0551 0.8388 0.3718 0.079 Uiso 1 1 calc R . .
N1 N 0.35229(15) 0.95962(8) 0.04835(8) 0.0513(3) Uani 1 1 d . . .
N2 N 0.58118(15) 0.83903(8) 0.13487(8) 0.0525(3) Uani 1 1 d . . .
N3 N 0.52317(16) 0.75694(9) 0.02252(8) 0.0561(3) Uani 1 1 d . . .
N4 N 0.38009(16) 0.97085(8) 0.24689(9) 0.0557(3) Uani 1 1 d . . .
O1 O 0.31291(19) 1.10411(8) 0.12482(8) 0.0791(4) Uani 1 1 d . . .
H1 H 0.3478 1.0571 0.1449 0.119 Uiso 1 1 calc R . .
O2 O 0.2313(2) 1.11892(9) 0.27593(14) 0.1099(7) Uani 1 1 d . . .
H2A H 0.2804 1.1112 0.2401 0.165 Uiso 1 1 calc R . .
O3 O 0.7181(10) 0.3495(5) 0.0682(6) 0.115(3) Uani 0.649(9) 1 d P A 1
C27 C 0.8333(5) 0.3367(3) 0.0233(3) 0.0855(14) Uani 0.649(9) 1 d P A 1
C28 C 0.9220(5) 0.4153(4) 0.0224(3) 0.0992(17) Uani 0.649(9) 1 d P A 1
O3' O 0.7271(13) 0.3470(4) 0.0816(8) 0.069(3) Uani 0.351(9) 1 d P A 2
C27' C 0.8103(9) 0.3963(5) 0.0422(4) 0.077(3) Uani 0.351(9) 1 d P A 2
C28' C 0.8728(11) 0.3482(7) -0.0177(7) 0.104(3) Uani 0.351(9) 1 d 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
C1 C2 1.365(2) . ?
C1 C6 1.416(2) . ?
C1 O1 1.360(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 C6 1.410(2) . ?
C5 C9 1.410(3) . ?
C6 N1 1.361(2) . ?
C7 C8 1.409(2) . ?
C7 C10 1.474(2) . ?
C7 N1 1.319(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.377(2) . ?
C10 N3 1.322(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(2) . ?
C11 N3 1.387(2) . ?
C12 C13 1.393(3) . ?
C12 N2 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(2) . ?
C17 N2 1.468(2) . ?
C18 C19 1.412(2) . ?
C18 N4 1.316(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(2) . ?
C21 C22 1.417(2) . ?
C21 C26 1.413(3) . ?
C22 C23 1.421(2) . ?
C22 N4 1.370(2) . ?
C23 C24 1.366(3) . ?
C23 O2 1.348(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(3) . ?
C26 H26 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
O3 H3A 0.8400 . ?
O3 C27 1.433(9) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.469(9) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
O3' H3' 0.8400 . ?
O3' C27' 1.358(14) . ?
C27' H27A 0.9900 . ?
C27' H27B 0.9900 . ?
C27' C28' 1.483(15) . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.22(17) . . ?
O1 C1 C2 121.26(16) . . ?
O1 C1 C6 118.49(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.24(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.31(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.02(18) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 118.97(17) . . ?
C6 C5 C9 116.33(15) . . ?
C9 C5 C4 124.67(17) . . ?
C5 C6 C1 119.22(15) . . ?
N1 C6 C1 117.20(15) . . ?
N1 C6 C5 123.57(15) . . ?
C8 C7 C10 119.15(15) . . ?
N1 C7 C8 122.92(15) . . ?
N1 C7 C10 117.93(14) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.20(17) . . ?
C9 C8 H8 120.4 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.16(17) . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C7 125.19(14) . . ?
N3 C10 C7 122.05(15) . . ?
N3 C10 N2 112.75(13) . . ?
C12 C11 C16 120.04(16) . . ?
N3 C11 C12 109.99(14) . . ?
N3 C11 C16 129.98(17) . . ?
C11 C12 C13 122.52(16) . . ?
N2 C12 C11 105.92(14) . . ?
N2 C12 C13 131.55(17) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.10(19) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.14(19) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.71(18) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 121.3 . . ?
C15 C16 C11 117.47(19) . . ?
C15 C16 H16 121.3 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N2 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
N2 C17 C18 112.72(13) . . ?
C19 C18 C17 120.55(14) . . ?
N4 C18 C17 116.49(14) . . ?
N4 C18 C19 122.94(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.33(16) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.27(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 116.63(15) . . ?
C20 C21 C26 123.74(16) . . ?
C26 C21 C22 119.61(16) . . ?
C21 C22 C23 118.34(16) . . ?
N4 C22 C21 122.69(15) . . ?
N4 C22 C23 118.96(15) . . ?
C24 C23 C22 120.16(17) . . ?
O2 C23 C22 121.27(16) . . ?
O2 C23 C24 118.57(17) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.90(18) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.02(17) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.96(17) . . ?
C25 C26 H26 120.0 . . ?
C7 N1 C6 117.82(14) . . ?
C10 N2 C12 106.20(13) . . ?
C10 N2 C17 130.66(13) . . ?
C12 N2 C17 123.09(14) . . ?
C10 N3 C11 105.13(14) . . ?
C18 N4 C22 118.11(14) . . ?
C1 O1 H1 109.5 . . ?
C23 O2 H2A 109.5 . . ?
O3 C27 H27C 109.7 . . ?
O3 C27 H27D 109.7 . . ?
O3 C27 C28 110.0(5) . . ?
H27C C27 H27D 108.2 . . ?
C28 C27 H27C 109.7 . . ?
C28 C27 H27D 109.7 . . ?
C27' O3' H3' 109.5 . . ?
O3' C27' H27A 109.0 . . ?
O3' C27' H27B 109.0 . . ?
O3' C27' C28' 112.8(8) . . ?
H27A C27' H27B 107.8 . . ?
C28' C27' H27A 109.0 . . ?
C28' C27' H27B 109.0 . . ?
C27' C28' H28A 109.5 . . ?
C27' C28' H28B 109.5 . . ?
C27' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 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
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 N1 C7 -177.88(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 N1 178.77(16) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C9 -178.79(19) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 N1 -178.50(15) . . . . ?
C4 C5 C9 C8 177.51(19) . . . . ?
C5 C6 N1 C7 1.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C9 C8 -0.5(3) . . . . ?
C7 C8 C9 C5 0.7(3) . . . . ?
C7 C10 N2 C12 -179.30(14) . . . . ?
C7 C10 N2 C17 3.4(2) . . . . ?
C7 C10 N3 C11 178.63(14) . . . . ?
C8 C7 C10 N2 178.09(15) . . . . ?
C8 C7 C10 N3 -0.8(2) . . . . ?
C8 C7 N1 C6 -0.8(2) . . . . ?
C9 C5 C6 C1 178.52(16) . . . . ?
C9 C5 C6 N1 -0.4(2) . . . . ?
C10 C7 C8 C9 -179.45(17) . . . . ?
C10 C7 N1 C6 178.62(13) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 N2 C10 0.91(16) . . . . ?
C11 C12 N2 C17 178.45(13) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
C12 C11 N3 C10 0.93(17) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C12 N2 C10 -178.40(18) . . . . ?
C13 C12 N2 C17 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C16 C11 C12 C13 -2.0(2) . . . . ?
C16 C11 C12 N2 178.66(14) . . . . ?
C16 C11 N3 C10 -178.86(17) . . . . ?
C17 C18 C19 C20 176.24(15) . . . . ?
C17 C18 N4 C22 -176.26(14) . . . . ?
C18 C17 N2 C10 77.6(2) . . . . ?
C18 C17 N2 C12 -99.31(17) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 N4 C22 2.1(2) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C26 179.46(17) . . . . ?
C20 C21 C22 C23 177.50(17) . . . . ?
C20 C21 C22 N4 -1.0(3) . . . . ?
C20 C21 C26 C25 -177.43(18) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 O2 -178.9(2) . . . . ?
C21 C22 N4 C18 -0.6(2) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C22 N4 C18 -179.03(16) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C26 C21 C22 N4 -179.48(16) . . . . ?
N1 C7 C8 C9 0.0(3) . . . . ?
N1 C7 C10 N2 -1.4(2) . . . . ?
N1 C7 C10 N3 179.76(14) . . . . ?
N2 C10 N3 C11 -0.34(17) . . . . ?
N2 C12 C13 C14 -179.28(17) . . . . ?
N2 C17 C18 C19 39.8(2) . . . . ?
N2 C17 C18 N4 -141.81(15) . . . . ?
N3 C10 N2 C12 -0.36(17) . . . . ?
N3 C10 N2 C17 -177.65(14) . . . . ?
N3 C11 C12 C13 178.23(15) . . . . ?
N3 C11 C12 N2 -1.16(17) . . . . ?
N3 C11 C16 C15 -179.28(17) . . . . ?
N4 C18 C19 C20 -2.1(3) . . . . ?
N4 C22 C23 C24 179.19(18) . . . . ?
N4 C22 C23 O2 -0.4(3) . . . . ?
O1 C1 C2 C3 178.89(17) . . . . ?
O1 C1 C6 C5 -178.71(15) . . . . ?
O1 C1 C6 N1 0.3(2) . . . . ?
O2 C23 C24 C25 179.3(2) . . . . ?

