# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_8_0m(1)
_database_code_depnum_ccdc_archive 'CCDC 2217153'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan' 'Youjiang Medical University For Nationalities'
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N4 O7 Zn'
_chemical_formula_sum            'C38 H26 N4 O7 Zn'
_chemical_formula_weight         716.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6207(7)
_cell_length_b                   11.8216(5)
_cell_length_c                   17.4359(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.544(2)
_cell_angle_gamma                90
_cell_volume                     3142.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.072
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1062 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.9111. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23544
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4066
_reflns_number_total             6384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+3.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C5(H5), C9(H9), C6(H6), C18(H18), C36(H36), C22(H22), C20(H20),
 C1(H1), C26(H26), C30(H30), C3(H3), C13(H13), C8(H8), C2(H2), C25(H25),
 C23(H23), C37(H37), C10(H10), C34(H34), C12(H12), C15(H15), C29(H29), C28(H28),
  C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67441(3) 0.86994(3) 0.34009(2) 0.02224(13) Uani 1 1 d . . . . .
O5 O 0.88780(17) 1.2378(2) 0.84251(14) 0.0257(6) Uani 1 1 d . . . . .
O3 O 0.69738(18) 1.0172(2) 0.39091(14) 0.0291(6) Uani 1 1 d . . . . .
O7 O 1.23490(17) 1.1768(2) 0.71660(14) 0.0267(6) Uani 1 1 d . . . . .
O6 O 1.22940(17) 1.0069(2) 0.77135(14) 0.0275(6) Uani 1 1 d . . . . .
O4 O 0.66445(18) 1.4029(2) 0.63663(14) 0.0321(7) Uani 1 1 d . . . . .
O1 O 0.52665(18) 0.2467(2) 0.02731(16) 0.0359(7) Uani 1 1 d . . . . .
O2 O 0.56811(19) 0.9711(2) 0.41426(16) 0.0360(7) Uani 1 1 d . . . . .
N2 N 0.5177(2) 0.6524(2) 0.18746(16) 0.0221(7) Uani 1 1 d . . . . .
N1 N 0.5732(2) 0.7919(2) 0.26632(16) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.2861(2) -0.1072(2) -0.01304(16) 0.0249(7) Uani 1 1 d . . . . .
N4 N 0.2107(2) -0.2511(3) -0.07350(17) 0.0255(7) Uani 1 1 d . . . . .
C4 C 0.5150(3) 0.5495(3) 0.1428(2) 0.0217(8) Uani 1 1 d . . . . .
C19 C 0.6330(3) 1.0340(3) 0.4240(2) 0.0232(9) Uani 1 1 d . . . . .
C32 C 0.9679(2) 1.2127(3) 0.82405(19) 0.0214(8) Uani 1 1 d . . . . .
C33 C 1.0015(3) 1.1072(3) 0.8464(2) 0.0255(9) Uani 1 1 d . . . . .
H33 H 0.971793 1.057776 0.874874 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5856(2) 0.4229(3) 0.06880(19) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.632804 0.405168 0.044499 0.026 Uiso 1 1 calc R . . . .
C38 C 1.2016(3) 1.1045(3) 0.75728(19) 0.0231(9) Uani 1 1 d . . . . .
C14 C 0.3461(2) -0.0145(3) 0.0001(2) 0.0230(9) Uani 1 1 d . . . . .
C9 C 0.4467(3) 0.4749(3) 0.1382(2) 0.0240(9) Uani 1 1 d . . . . .
H9 H 0.398990 0.493114 0.161738 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5842(3) 0.5247(3) 0.10745(19) 0.0234(9) Uani 1 1 d . . . . .
H6 H 0.630458 0.577595 0.109820 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2702(3) -0.1731(3) -0.0768(2) 0.0236(9) Uani 1 1 d . . . . .
H18 H 0.298329 -0.164708 -0.119606 0.028 Uiso 1 1 calc R . . . .
C35 C 1.1233(2) 1.1460(3) 0.78529(19) 0.0223(8) Uani 1 1 d . . . . .
C7 C 0.5172(3) 0.3469(3) 0.0659(2) 0.0250(9) Uani 1 1 d . . . . .
C36 C 1.0901(3) 1.2541(3) 0.7672(2) 0.0262(9) Uani 1 1 d . . . . .
H36 H 1.121035 1.305228 0.741017 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4626(3) 0.1635(3) 0.0212(2) 0.0268(9) Uani 1 1 d . . . . .
C21 C 0.6410(2) 1.1337(3) 0.47846(18) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.6590(3) 1.3108(3) 0.5857(2) 0.0230(9) Uani 1 1 d . . . . .
C22 C 0.5727(3) 1.1622(3) 0.5147(2) 0.0248(9) Uani 1 1 d . . . . .
H22 H 0.519586 1.120301 0.502932 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7175(3) 1.1969(3) 0.4962(2) 0.0268(9) Uani 1 1 d . . . . .
H20 H 0.764063 1.179576 0.470974 0.032 Uiso 1 1 calc R . . . .
C1 C 0.5909(3) 0.6984(3) 0.2310(2) 0.0247(9) Uani 1 1 d . . . . .
H1 H 0.648019 0.667837 0.235748 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7817(3) 1.3168(3) 0.7362(2) 0.0238(9) Uani 1 1 d . . . . .
H26 H 0.777110 1.246075 0.709748 0.029 Uiso 1 1 calc R . . . .
C31 C 0.7293(3) 1.4071(3) 0.7048(2) 0.0232(9) Uani 1 1 d . . . . .
C27 C 0.8410(3) 1.3320(3) 0.8071(2) 0.0243(9) Uani 1 1 d . . . . .
C30 C 0.7371(3) 1.5106(3) 0.7427(2) 0.0254(9) Uani 1 1 d . . . . .
H30 H 0.701391 1.572547 0.720568 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4483(3) 0.7205(3) 0.1964(2) 0.0279(9) Uani 1 1 d . . . . .
H3 H 0.387984 0.709615 0.173042 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3505(3) 0.0557(3) -0.0623(2) 0.0293(10) Uani 1 1 d . . . . .
H13 H 0.313331 0.043131 -0.112420 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4474(3) 0.3726(3) 0.0991(2) 0.0261(9) Uani 1 1 d . . . . .
H8 H 0.400149 0.320834 0.095295 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4836(3) 0.8055(3) 0.2450(2) 0.0286(9) Uani 1 1 d . . . . .
H2 H 0.451496 0.865454 0.261781 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7273(3) 1.2849(3) 0.5499(2) 0.0278(9) Uani 1 1 d . . . . .
H25 H 0.780392 1.326870 0.562084 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5815(3) 1.2513(3) 0.5680(2) 0.0272(9) Uani 1 1 d . . . . .
H23 H 0.534425 1.270877 0.591956 0.033 Uiso 1 1 calc R . . . .
C37 C 1.0125(3) 1.2888(3) 0.7867(2) 0.0269(9) Uani 1 1 d . . . . .
H37 H 0.990509 1.363164 0.774618 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4586(3) 0.0927(3) 0.0835(2) 0.0315(10) Uani 1 1 d . . . . .
H10 H 0.495966 0.105509 0.133479 0.038 Uiso 1 1 calc R . . . .
C34 C 1.0793(3) 1.0739(3) 0.8268(2) 0.0273(9) Uani 1 1 d . . . . .
H34 H 1.102757 1.001037 0.841848 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4096(3) 0.1445(3) -0.0512(2) 0.0302(9) Uani 1 1 d . . . . .
H12 H 0.413392 0.192548 -0.094033 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4002(3) 0.0033(3) 0.0730(2) 0.0272(9) Uani 1 1 d . . . . .
H15 H 0.397336 -0.045570 0.115645 0.033 Uiso 1 1 calc R . . . .
C29 C 0.7970(3) 1.5230(3) 0.8131(2) 0.0339(10) Uani 1 1 d . . . . .
H29 H 0.801757 1.593891 0.839349 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8507(3) 1.4341(3) 0.8463(2) 0.0327(10) Uani 1 1 d . . . . .
H28 H 0.892511 1.443334 0.894307 0.039 Uiso 1 1 calc R . . . .
C17 C 0.1874(3) -0.2338(4) -0.0023(2) 0.0386(11) Uani 1 1 d . . . . .
H17 H 0.145520 -0.277320 0.017101 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2331(3) -0.1457(4) 0.0353(2) 0.0406(12) Uani 1 1 d . . . . .
H16 H 0.229530 -0.116094 0.085125 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.952(2) . ?
Zn1 O7 1.974(2) 3_776 ?
Zn1 N1 2.030(3) . ?
Zn1 N4 2.048(3) 4_666 ?
Zn1 C19 2.594(4) . ?
O5 C32 1.390(4) . ?
O5 C27 1.400(4) . ?
O3 C19 1.278(4) . ?
O7 C38 1.290(4) . ?
O6 C38 1.238(4) . ?
O4 C24 1.396(4) . ?
O4 C31 1.385(4) . ?
O1 C7 1.387(4) . ?
O1 C11 1.390(4) . ?
O2 C19 1.239(4) . ?
N2 C4 1.440(4) . ?
N2 C1 1.342(5) . ?
N2 C3 1.386(5) . ?
N1 C1 1.323(4) . ?
N1 C2 1.378(5) . ?
N3 C14 1.428(5) . ?
N3 C18 1.336(4) . ?
N3 C16 1.381(5) . ?
N4 C18 1.319(4) . ?
N4 C17 1.382(4) . ?
C4 C9 1.373(5) . ?
C4 C6 1.387(5) . ?
C19 C21 1.502(5) . ?
C32 C33 1.376(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C5 C7 1.389(5) . ?
C38 C35 1.495(5) . ?
C14 C13 1.382(5) . ?
C14 C15 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(5) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C35 C36 1.390(5) . ?
C35 C34 1.392(5) . ?
C7 C8 1.373(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C11 C10 1.384(5) . ?
C11 C12 1.370(5) . ?
C21 C22 1.395(5) . ?
C21 C20 1.385(5) . ?
C24 C25 1.381(5) . ?
C24 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C25 1.387(5) . ?
C1 H1 0.9500 . ?
C26 H26 0.9500 . ?
C26 C31 1.383(5) . ?
C26 C27 1.387(5) . ?
C31 C30 1.384(5) . ?
C27 C28 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.353(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(5) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C10 C15 1.382(5) . ?
C34 H34 0.9500 . ?
C12 H12 0.9500 . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.390(5) . ?
C28 H28 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.350(5) . ?
C16 H16 0.9500 . ?

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
O3 Zn1 O7 113.32(11) . 3_776 ?
O3 Zn1 N1 137.25(12) . . ?
O3 Zn1 N4 106.48(11) . 4_666 ?
O3 Zn1 C19 28.43(11) . . ?
O7 Zn1 N1 95.75(11) 3_776 . ?
O7 Zn1 N4 93.57(11) 3_776 4_666 ?
O7 Zn1 C19 141.75(12) 3_776 . ?
N1 Zn1 N4 101.99(12) . 4_666 ?
N1 Zn1 C19 116.23(12) . . ?
N4 Zn1 C19 99.27(11) 4_666 . ?
C32 O5 C27 118.5(3) . . ?
C19 O3 Zn1 104.9(2) . . ?
C38 O7 Zn1 120.6(2) . 3_776 ?
C31 O4 C24 120.4(3) . . ?
C7 O1 C11 119.4(3) . . ?
C1 N2 C4 124.7(3) . . ?
C1 N2 C3 107.0(3) . . ?
C3 N2 C4 128.2(3) . . ?
C1 N1 Zn1 117.6(3) . . ?
C1 N1 C2 105.9(3) . . ?
C2 N1 Zn1 136.4(2) . . ?
C18 N3 C14 125.3(3) . . ?
C18 N3 C16 106.7(3) . . ?
C16 N3 C14 128.0(3) . . ?
C18 N4 Zn1 122.2(2) . 4_565 ?
C18 N4 C17 105.2(3) . . ?
C17 N4 Zn1 132.6(3) . 4_565 ?
C9 C4 N2 120.4(3) . . ?
C9 C4 C6 120.6(3) . . ?
C6 C4 N2 119.0(3) . . ?
O3 C19 Zn1 46.64(17) . . ?
O3 C19 C21 116.2(3) . . ?
O2 C19 Zn1 76.8(2) . . ?
O2 C19 O3 123.1(3) . . ?
O2 C19 C21 120.7(3) . . ?
C21 C19 Zn1 161.2(3) . . ?
C33 C32 O5 115.8(3) . . ?
C33 C32 C37 121.5(4) . . ?
C37 C32 O5 122.7(3) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C7 119.1(3) . . ?
C7 C5 H5 120.4 . . ?
O7 C38 C35 114.7(3) . . ?
O6 C38 O7 124.1(4) . . ?
O6 C38 C35 121.1(3) . . ?
C13 C14 N3 118.6(3) . . ?
C15 C14 N3 120.9(3) . . ?
C15 C14 C13 120.5(4) . . ?
C4 C9 H9 120.1 . . ?
C4 C9 C8 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C4 C6 H6 120.1 . . ?
C5 C6 C4 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
N3 C18 H18 123.9 . . ?
N4 C18 N3 112.2(3) . . ?
N4 C18 H18 123.9 . . ?
C36 C35 C38 121.2(3) . . ?
C36 C35 C34 118.7(4) . . ?
C34 C35 C38 120.0(3) . . ?
O1 C7 C5 114.1(3) . . ?
C8 C7 O1 124.8(3) . . ?
C8 C7 C5 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C10 C11 O1 121.5(4) . . ?
C12 C11 O1 117.9(3) . . ?
C12 C11 C10 120.2(4) . . ?
C22 C21 C19 120.6(3) . . ?
C20 C21 C19 120.9(3) . . ?
C20 C21 C22 118.4(3) . . ?
C25 C24 O4 120.9(3) . . ?
C23 C24 O4 118.0(3) . . ?
C23 C24 C25 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C25 121.2(4) . . ?
C25 C20 H20 119.4 . . ?
N2 C1 H1 124.3 . . ?
N1 C1 N2 111.3(3) . . ?
N1 C1 H1 124.3 . . ?
C31 C26 H26 120.8 . . ?
C31 C26 C27 118.4(3) . . ?
C27 C26 H26 120.8 . . ?
C26 C31 O4 124.8(3) . . ?
C30 C31 O4 114.5(3) . . ?
C30 C31 C26 120.7(3) . . ?
C26 C27 O5 118.3(3) . . ?
C28 C27 O5 119.2(3) . . ?
C28 C27 C26 122.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
N1 C2 H2 125.2 . . ?
C3 C2 N1 109.5(3) . . ?
C3 C2 H2 125.2 . . ?
C24 C25 C20 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C32 C37 C36 118.5(3) . . ?
C32 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C11 C10 H10 120.0 . . ?
C15 C10 C11 120.0(4) . . ?
C15 C10 H10 120.0 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C15 H15 120.3 . . ?
C10 C15 C14 119.5(4) . . ?
C10 C15 H15 120.3 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C27 C28 C29 117.7(4) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
N4 C17 H17 125.2 . . ?
C16 C17 N4 109.6(3) . . ?
C16 C17 H17 125.2 . . ?
N3 C16 H16 126.8 . . ?
C17 C16 N3 106.4(3) . . ?
C17 C16 H16 126.8 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2217155'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan' 'Youjiang Medical University For Nationalities'
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 N4 O6 Zn'
_chemical_formula_sum            'C34 H26 N4 O6 Zn'
_chemical_formula_weight         651.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.4085(8)
_cell_length_b                   7.3774(2)
_cell_length_c                   16.2629(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.4090(10)
_cell_angle_gamma                90
_cell_volume                     2927.60(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.304
_cell_measurement_theta_min      2.504
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9021.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4702
_reflns_number_total             6017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+5.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_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:
 C32(H32A,H32B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C24(H24), C17(H17), C34(H34), C16(H16), C19(H19), C20(H20),
 C12(H12), C33(H33), C4(H4), C22(H22), C3(H3), C30(H30), C7(H7), C27(H27),
 C23(H23), C31(H31), C9(H9), C28(H28), C13(H13), C6(H6), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.500000 -0.97554(7) 0.750000 0.01963(13) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 0.97620(7) 0.750000 0.02384(14) Uani 1 2 d S T P . .
O5 O 0.55374(9) -0.8320(3) 0.68850(15) 0.0321(6) Uani 1 1 d . . . . .
O4 O 0.64524(9) -0.0792(3) 0.56005(15) 0.0341(6) Uani 1 1 d . . . . .
O1 O 0.94876(9) 0.8417(3) 0.67803(15) 0.0324(6) Uani 1 1 d . . . . .
N4 N 0.55244(10) 1.8631(3) 0.81494(15) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.60513(10) 1.6360(4) 0.85518(16) 0.0245(6) Uani 1 1 d . . . . .
N1 N 0.94933(10) 1.1203(4) 0.82065(16) 0.0251(6) Uani 1 1 d . . . . .
O2 O 1.01951(10) 0.6723(3) 0.64145(19) 0.0460(7) Uani 1 1 d . . . . .
N2 N 0.89833(10) 1.3272(4) 0.87808(17) 0.0259(6) Uani 1 1 d . . . . .
O6 O 0.47985(10) -0.7195(4) 0.62570(18) 0.0466(7) Uani 1 1 d . . . . .
O3 O 0.82913(11) 0.1085(4) 0.57469(18) 0.0531(8) Uani 1 1 d . . . . .
C35 C 0.56925(12) 1.6969(4) 0.79798(19) 0.0220(6) Uani 1 1 d . . . . .
H35 H 0.557352 1.629285 0.751130 0.026 Uiso 1 1 calc R . . . .
C24 C 0.92619(12) 1.2814(4) 0.8113(2) 0.0241(7) Uani 1 1 d . . . . .
H24 H 0.928980 1.354833 0.763596 0.029 Uiso 1 1 calc R . . . .
C17 C 0.53537(13) -0.4052(4) 0.58230(19) 0.0247(7) Uani 1 1 d . . . . .
H17 H 0.497092 -0.411813 0.570631 0.030 Uiso 1 1 calc R . . . .
C29 C 0.69272(12) 1.4676(4) 0.8652(2) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.56246(12) -0.5551(4) 0.61520(19) 0.0230(7) Uani 1 1 d . . . . .
C21 C 0.52936(13) -0.7147(4) 0.6432(2) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.96995(13) 0.6977(5) 0.6483(2) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.80743(12) 1.4823(4) 0.8800(2) 0.0259(7) Uani 1 1 d . . . . .
C34 C 0.57917(13) 1.9099(5) 0.88759(19) 0.0278(7) Uani 1 1 d . . . . .
H34 H 0.575385 2.022063 0.915592 0.033 Uiso 1 1 calc R . . . .
C16 C 0.56310(13) -0.2471(4) 0.56634(19) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.544046 -0.144397 0.545065 0.030 Uiso 1 1 calc R . . . .
C2 C 0.93049(12) 0.5504(4) 0.6233(2) 0.0253(7) Uani 1 1 d . . . . .
C15 C 0.61915(13) -0.2396(4) 0.5817(2) 0.0254(7) Uani 1 1 d . . . . .
C19 C 0.61937(12) -0.5476(4) 0.6288(2) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.638448 -0.650088 0.650302 0.031 Uiso 1 1 calc R . . . .
C20 C 0.64778(13) -0.3899(5) 0.6108(2) 0.0285(7) Uani 1 1 d . . . . .
H20 H 0.686471 -0.384961 0.618288 0.034 Uiso 1 1 calc R . . . .
C11 C 0.68932(13) -0.0249(4) 0.6094(2) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.68504(14) -0.0071(5) 0.6937(2) 0.0338(8) Uani 1 1 d . . . . .
H12 H 0.651614 -0.034237 0.719812 0.041 Uiso 1 1 calc R . . . .
C33 C 0.61180(14) 1.7701(5) 0.9128(2) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.634690 1.766213 0.960838 0.037 Uiso 1 1 calc R . . . .
C4 C 0.91647(13) 0.2411(5) 0.5796(2) 0.0301(8) Uani 1 1 d . . . . .
H4 H 0.930732 0.129198 0.560752 0.036 Uiso 1 1 calc R . . . .
C22 C 0.93537(14) 1.0621(5) 0.8977(2) 0.0351(8) Uani 1 1 d . . . . .
H22 H 0.946185 0.949962 0.921863 0.042 Uiso 1 1 calc R . . . .
C3 C 0.95078(13) 0.3882(5) 0.5931(2) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.988625 0.378011 0.581611 0.033 Uiso 1 1 calc R . . . .
C32 C 0.63061(12) 1.4562(4) 0.8583(2) 0.0296(8) Uani 1 1 d . . . . .
H32A H 0.619995 1.388003 0.807988 0.036 Uiso 1 1 calc R . . . .
H32B H 0.616755 1.388850 0.906187 0.036 Uiso 1 1 calc R . . . .
C30 C 0.72072(13) 1.3558(5) 0.9197(2) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.700999 1.273070 0.952503 0.038 Uiso 1 1 calc R . . . .
C7 C 0.87459(13) 0.5660(5) 0.6358(2) 0.0312(8) Uani 1 1 d . . . . .
H7 H 0.860186 0.677362 0.655075 0.037 Uiso 1 1 calc R . . . .
C27 C 0.77925(14) 1.5930(5) 0.8254(2) 0.0355(8) Uani 1 1 d . . . . .
H27 H 0.798969 1.674988 0.792118 0.043 Uiso 1 1 calc R . . . .
C23 C 0.90412(14) 1.1878(5) 0.9337(2) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.889054 1.181667 0.986954 0.043 Uiso 1 1 calc R . . . .
C25 C 0.86903(13) 1.4991(5) 0.8902(2) 0.0310(8) Uani 1 1 d . . . . .
H25A H 0.882284 1.589246 0.850154 0.037 Uiso 1 1 calc R . . . .
H25B H 0.877919 1.545390 0.946050 0.037 Uiso 1 1 calc R . . . .
C5 C 0.86088(14) 0.2597(5) 0.5940(2) 0.0349(8) Uani 1 1 d . . . . .
C31 C 0.77756(14) 1.3632(5) 0.9269(2) 0.0353(8) Uani 1 1 d . . . . .
H31 H 0.796184 1.285147 0.964759 0.042 Uiso 1 1 calc R . . . .
C9 C 0.73705(14) 0.0211(5) 0.5704(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.739265 0.012900 0.512246 0.040 Uiso 1 1 calc R . . . .
C28 C 0.72221(14) 1.5864(5) 0.8181(2) 0.0391(9) Uani 1 1 d . . . . .
H28 H 0.703531 1.664526 0.780387 0.047 Uiso 1 1 calc R . . . .
C13 C 0.73026(16) 0.0508(5) 0.7394(2) 0.0385(9) Uani 1 1 d . . . . .
H13 H 0.727716 0.062005 0.797372 0.046 Uiso 1 1 calc R . . . .
C6 C 0.83962(14) 0.4219(5) 0.6206(2) 0.0357(8) Uani 1 1 d . . . . .
H6 H 0.801363 0.434437 0.628409 0.043 Uiso 1 1 calc R . . . .
C8 C 0.78144(14) 0.0792(5) 0.6177(2) 0.0379(9) Uani 1 1 d . . . . .
C14 C 0.77932(16) 0.0928(5) 0.7024(2) 0.0416(9) Uani 1 1 d . . . . .
H14 H 0.810481 0.129867 0.734262 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O5 1.977(2) 2_656 ?
Zn2 O5 1.977(2) . ?
Zn2 N4 2.026(2) 2_626 ?
Zn2 N4 2.026(2) 1_525 ?
Zn1 O1 1.961(2) 2_756 ?
Zn1 O1 1.961(2) . ?
Zn1 N1 2.012(3) 2_756 ?
Zn1 N1 2.012(3) . ?
O5 C21 1.275(4) . ?
O4 C15 1.393(4) . ?
O4 C11 1.386(4) . ?
O1 C1 1.281(4) . ?
N4 C35 1.324(4) . ?
N4 C34 1.380(4) . ?
N3 C35 1.339(4) . ?
N3 C33 1.369(4) . ?
N3 C32 1.465(4) . ?
N1 C24 1.323(4) . ?
N1 C22 1.376(4) . ?
O2 C1 1.232(4) . ?
N2 C24 1.339(4) . ?
N2 C23 1.374(4) . ?
N2 C25 1.472(4) . ?
O6 C21 1.235(4) . ?
O3 C5 1.390(4) . ?
O3 C8 1.390(4) . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C17 C16 1.376(4) . ?
C29 C32 1.520(4) . ?
C29 C30 1.379(4) . ?
C29 C28 1.379(5) . ?
C18 C21 1.505(4) . ?
C18 C19 1.402(4) . ?
C1 C2 1.502(4) . ?
C26 C27 1.378(5) . ?
C26 C25 1.514(4) . ?
C26 C31 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.360(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C2 C3 1.389(5) . ?
C2 C7 1.389(4) . ?
C15 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C9 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C4 C5 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.345(5) . ?
C3 H3 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C5 C6 1.378(5) . ?
C31 H31 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.382(5) . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C6 H6 0.9500 . ?
C8 C14 1.383(5) . ?
C14 H14 0.9500 . ?

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
O5 Zn2 O5 115.21(14) 2_656 . ?
O5 Zn2 N4 118.02(10) 2_656 1_525 ?
O5 Zn2 N4 99.20(9) 2_656 2_626 ?
O5 Zn2 N4 118.02(10) . 2_626 ?
O5 Zn2 N4 99.20(9) . 1_525 ?
N4 Zn2 N4 108.02(14) 2_626 1_525 ?
O1 Zn1 O1 119.21(14) 2_756 . ?
O1 Zn1 N1 102.48(10) 2_756 2_756 ?
O1 Zn1 N1 108.57(10) . 2_756 ?
O1 Zn1 N1 108.57(10) 2_756 . ?
O1 Zn1 N1 102.48(10) . . ?
N1 Zn1 N1 116.23(15) 2_756 . ?
C21 O5 Zn2 110.49(19) . . ?
C11 O4 C15 116.9(3) . . ?
C1 O1 Zn1 112.8(2) . . ?
C35 N4 Zn2 129.1(2) . 1_585 ?
C35 N4 C34 105.5(3) . . ?
C34 N4 Zn2 125.4(2) . 1_585 ?
C35 N3 C33 107.3(3) . . ?
C35 N3 C32 126.7(3) . . ?
C33 N3 C32 125.9(3) . . ?
C24 N1 Zn1 132.5(2) . . ?
C24 N1 C22 105.7(3) . . ?
C22 N1 Zn1 121.6(2) . . ?
C24 N2 C23 107.4(3) . . ?
C24 N2 C25 125.7(3) . . ?
C23 N2 C25 126.8(3) . . ?
C8 O3 C5 118.7(3) . . ?
N4 C35 N3 111.5(3) . . ?
N4 C35 H35 124.3 . . ?
N3 C35 H35 124.3 . . ?
N1 C24 N2 110.9(3) . . ?
N1 C24 H24 124.5 . . ?
N2 C24 H24 124.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C30 C29 C32 119.5(3) . . ?
C28 C29 C32 121.8(3) . . ?
C28 C29 C30 118.7(3) . . ?
C17 C18 C21 119.1(3) . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 C21 121.4(3) . . ?
O5 C21 C18 117.4(3) . . ?
O6 C21 O5 123.6(3) . . ?
O6 C21 C18 118.8(3) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 119.3(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 C25 121.8(3) . . ?
N4 C34 H34 125.4 . . ?
C33 C34 N4 109.2(3) . . ?
C33 C34 H34 125.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 121.7(3) . . ?
C7 C2 C3 118.9(3) . . ?
C16 C15 O4 116.4(3) . . ?
C16 C15 C20 121.1(3) . . ?
C20 C15 O4 122.4(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C12 C11 O4 121.7(3) . . ?
C9 C11 O4 117.1(3) . . ?
C9 C11 C12 121.1(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
N3 C33 H33 126.8 . . ?
C34 C33 N3 106.4(3) . . ?
C34 C33 H33 126.8 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C22 H22 125.2 . . ?
C23 C22 N1 109.7(3) . . ?
C23 C22 H22 125.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
N3 C32 C29 112.0(3) . . ?
N3 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C29 C32 H32A 109.2 . . ?
C29 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
N2 C23 H23 126.9 . . ?
C22 C23 N2 106.2(3) . . ?
C22 C23 H23 126.9 . . ?
N2 C25 C26 113.5(3) . . ?
N2 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C4 C5 O3 115.1(3) . . ?
C6 C5 O3 123.7(3) . . ?
C6 C5 C4 121.0(3) . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C11 C9 H9 120.7 . . ?
C8 C9 C11 118.5(3) . . ?
C8 C9 H9 120.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C9 C8 O3 115.0(3) . . ?
C9 C8 C14 122.0(3) . . ?
C14 C8 O3 122.8(3) . . ?
C13 C14 H14 121.0 . . ?
C8 C14 C13 118.0(3) . . ?
C8 C14 H14 121.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2217154'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan' 'Youjiang Medical University For Nationalities'
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H30 N4 O7 Zn)'
_chemical_formula_sum            'C92 H60 N8 O14 Zn2'
_chemical_formula_weight         1632.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2073(6)
_cell_length_b                   15.9899(6)
_cell_length_c                   17.3921(7)
_cell_angle_alpha                115.1930(10)
_cell_angle_beta                 101.9250(10)
_cell_angle_gamma                92.7300(10)
_cell_volume                     3700.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.648
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9505.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10197
_reflns_number_total             15017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+4.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C86(H86), C82(H82), C29(H29), C27(H27), C32(H32), C92(H92),
 C55(H55), C22(H22), C25(H25), C13(H13), C81(H81), C19(H19), C40(H40), C3(H3),
 C84(H84), C49(H49), C67(H67), C30(H30), C64(H64), C89(H89), C18(H18), C61(H61),
  C7(H7), C45(H45), C62(H62), C53(H53), C85(H85), C75(H75), C16(H16), C65(H65),
 C11(H11), C76(H76), C59(H59), C91(H91), C4(H4), C15(H15), C36(H36), C42(H42),
 C35(H35), C24(H24), C50(H50), C23(H23), C6(H6), C90(H90), C70(H70), C52(H52),
 C9(H9), C57(H57), C58(H58), C44(H44), C39(H39), C73(H73), C72(H72), C71(H71),
 C38(H38), C10(H10), C79(H79), C43(H43), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31944(3) 0.18535(3) 0.03913(3) 0.02402(11) Uani 1 1 d . . . . .
Zn2 Zn 0.83996(3) 0.70376(3) 0.58311(3) 0.02373(11) Uani 1 1 d . . . . .
O2 O 0.35522(17) 0.08664(16) 0.07295(15) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.14291(17) 0.40783(16) 0.39918(15) 0.0283(6) Uani 1 1 d . . . . .
O11 O 0.72324(16) 0.74586(17) 0.57063(16) 0.0330(6) Uani 1 1 d . . . . .
O6 O -0.19708(16) -0.21670(17) -0.04265(16) 0.0305(6) Uani 1 1 d . . . . .
O1 O 0.31118(17) 0.15028(17) 0.19799(16) 0.0329(6) Uani 1 1 d . . . . .
O7 O 0.19142(16) 0.34024(17) 0.27785(15) 0.0294(6) Uani 1 1 d . . . . .
O5 O -0.2041(2) -0.2598(2) 0.06142(19) 0.0465(8) Uani 1 1 d . . . . .
O10 O 0.38240(18) 0.93809(18) 0.51096(16) 0.0398(7) Uani 1 1 d . . . . .
N8 N 0.90809(19) -0.17371(19) -0.31540(19) 0.0258(7) Uani 1 1 d . . . . .
O12 O 0.68497(17) 0.67524(19) 0.42475(17) 0.0418(7) Uani 1 1 d . . . . .
O4 O 0.13768(17) -0.43907(19) -0.05390(16) 0.0390(7) Uani 1 1 d . . . . .
N2 N 0.42086(19) 0.42368(18) 0.26910(17) 0.0225(6) Uani 1 1 d . . . . .
O14 O 0.8171(2) 0.14046(18) 0.12497(17) 0.0467(8) Uani 1 1 d . . . . .
N4 N 0.3464(2) 1.1161(2) 0.92069(19) 0.0290(7) Uani 1 1 d . . . . .
N1 N 0.39067(19) 0.3076(2) 0.13346(18) 0.0265(7) Uani 1 1 d . . . . .
N7 N 0.91929(19) -0.05097(19) -0.18722(18) 0.0252(7) Uani 1 1 d . . . . .
O3 O 0.39222(19) -0.24017(18) 0.18737(18) 0.0457(8) Uani 1 1 d . . . . .
O9 O 0.12561(18) 0.72898(18) 0.27674(18) 0.0417(7) Uani 1 1 d . . . . .
O13 O 0.3736(2) 0.61127(18) 0.60717(17) 0.0487(8) Uani 1 1 d . . . . .
N5 N 0.8824(2) 0.6483(2) 0.47127(19) 0.0284(7) Uani 1 1 d . . . . .
N3 N 0.3460(2) 0.9851(2) 0.80289(19) 0.0296(7) Uani 1 1 d . . . . .
N6 N 0.8680(2) 0.5230(2) 0.34333(19) 0.0302(7) Uani 1 1 d . . . . .
C20 C -0.1674(2) -0.2556(2) 0.0060(2) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.3908(2) 0.4268(2) 0.4027(2) 0.0256(8) Uani 1 1 d . . . . .
H33 H 0.387944 0.360732 0.377618 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4096(2) 0.4753(2) 0.3565(2) 0.0252(8) Uani 1 1 d . . . . .
C87 C 0.9782(2) -0.1055(2) -0.3027(2) 0.0240(8) Uani 1 1 d . . . . .
C83 C 0.8989(2) 0.0031(2) -0.1040(2) 0.0242(8) Uani 1 1 d . . . . .
C86 C 0.8753(2) -0.1382(2) -0.2456(2) 0.0245(8) Uani 1 1 d . . . . .
H86 H 0.826528 -0.169944 -0.237108 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4642(2) 0.3706(2) 0.1443(2) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.4841(2) 0.4435(2) 0.2292(2) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.3527(2) -0.0015(2) 0.1524(2) 0.0259(8) Uani 1 1 d . . . . .
C82 C 0.8833(2) -0.0419(2) -0.0543(2) 0.0277(8) Uani 1 1 d . . . . .
H82 H 0.890683 -0.105705 -0.072767 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4140(2) 0.5708(2) 0.3925(2) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.425458 0.603192 0.359893 0.034 Uiso 1 1 calc R . . . .
C47 C 0.1662(2) 0.4076(2) 0.3319(2) 0.0235(8) Uani 1 1 d . . . . .
C27 C 0.3667(2) 0.3425(2) 0.2085(2) 0.0261(8) Uani 1 1 d . . . . .
H27 H 0.317079 0.314151 0.219004 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3762(2) 0.4746(2) 0.4848(2) 0.0295(8) Uani 1 1 d . . . . .
H32 H 0.361735 0.441738 0.516146 0.035 Uiso 1 1 calc R . . . .
C92 C 1.0351(2) -0.1055(3) -0.3562(3) 0.0318(9) Uani 1 1 d . . . . .
H92 H 1.030923 -0.157680 -0.411080 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2145(2) -0.4245(3) 0.0120(2) 0.0297(8) Uani 1 1 d . . . . .
C41 C 0.3475(2) 1.0565(3) 0.7770(2) 0.0302(9) Uani 1 1 d . . . . .
C46 C 0.3482(2) 1.1378(2) 0.8514(2) 0.0270(8) Uani 1 1 d . . . . .
C48 C 0.1594(2) 0.4958(2) 0.3214(2) 0.0246(8) Uani 1 1 d . . . . .
C88 C 0.9852(2) -0.0278(2) -0.2225(2) 0.0268(8) Uani 1 1 d . . . . .
C1 C 0.3383(2) 0.0861(2) 0.1424(2) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.0668(2) -0.3896(2) -0.0337(2) 0.0270(8) Uani 1 1 d . . . . .
C55 C 0.2562(2) 0.8281(3) 0.3943(2) 0.0314(9) Uani 1 1 d . . . . .
H55 H 0.278844 0.776184 0.400118 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5134(2) 0.3705(3) 0.0852(3) 0.0331(9) Uani 1 1 d . . . . .
H22 H 0.500041 0.321388 0.027097 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5557(2) 0.5170(2) 0.2603(3) 0.0308(9) Uani 1 1 d . . . . .
H25 H 0.570587 0.565142 0.318913 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2611(3) -0.3354(3) 0.0674(2) 0.0337(9) Uani 1 1 d . . . . .
H13 H 0.238435 -0.282002 0.064902 0.040 Uiso 1 1 calc R . . . .
C81 C 0.8571(2) 0.0067(2) 0.0222(2) 0.0276(8) Uani 1 1 d . . . . .
H81 H 0.844857 -0.023918 0.055986 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0155(2) -0.3724(2) -0.0994(2) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.031170 -0.392381 -0.153982 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3460(2) 1.0242(2) 0.8885(2) 0.0289(8) Uani 1 1 d . . . . .
H40 H 0.345622 0.990208 0.921874 0.035 Uiso 1 1 calc R . . . .
C66 C 0.6720(2) 0.7294(2) 0.4957(2) 0.0273(8) Uani 1 1 d . . . . .
C3 C 0.3239(2) -0.0154(3) 0.2175(2) 0.0310(9) Uani 1 1 d . . . . .
H3 H 0.295996 0.031228 0.255744 0.037 Uiso 1 1 calc R . . . .
C84 C 0.8916(2) 0.0967(2) -0.0761(2) 0.0308(9) Uani 1 1 d . . . . .
H84 H 0.903233 0.127201 -0.110173 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1913(2) 0.5061(3) 0.2560(2) 0.0291(8) Uani 1 1 d . . . . .
H49 H 0.219386 0.458028 0.219604 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5914(2) 0.7798(2) 0.4983(2) 0.0249(8) Uani 1 1 d . . . . .
C60 C 0.4475(2) 0.8796(2) 0.5016(2) 0.0290(8) Uani 1 1 d . . . . .
C54 C 0.1752(2) 0.8161(3) 0.3342(2) 0.0304(9) Uani 1 1 d . . . . .
C69 C 0.8694(2) 0.6005(3) 0.3256(2) 0.0303(9) Uani 1 1 d . . . . .
C67 C 0.8755(3) 0.5559(3) 0.4299(2) 0.0306(9) Uani 1 1 d . . . . .
H67 H 0.875800 0.516857 0.458625 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0830(2) -0.2995(2) -0.0069(2) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.4019(3) 0.6203(2) 0.4766(2) 0.0316(9) Uani 1 1 d . . . . .
H30 H 0.406612 0.686542 0.502444 0.038 Uiso 1 1 calc R . . . .
C64 C 0.5697(2) 0.8321(2) 0.5772(2) 0.0285(8) Uani 1 1 d . . . . .
H64 H 0.604509 0.833715 0.630046 0.034 Uiso 1 1 calc R . . . .
C89 C 1.0500(2) 0.0508(3) -0.1914(3) 0.0319(9) Uani 1 1 d . . . . .
H89 H 1.055257 0.102819 -0.136170 0.038 Uiso 1 1 calc R . . . .
C74 C 0.8574(2) 0.4254(3) 0.2837(2) 0.0301(8) Uani 1 1 d . . . . .
C37 C 0.3525(2) 0.8886(2) 0.7508(2) 0.0288(8) Uani 1 1 d . . . . .
C18 C -0.0585(2) -0.3262(2) -0.0856(2) 0.0267(8) Uani 1 1 d . . . . .
H18 H -0.092640 -0.312660 -0.130166 0.032 Uiso 1 1 calc R . . . .
C61 C 0.4673(2) 0.8266(2) 0.4225(2) 0.0293(8) Uani 1 1 d . . . . .
H61 H 0.432113 0.824639 0.369605 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3828(2) 0.5715(2) 0.5217(2) 0.0292(8) Uani 1 1 d . . . . .
C7 C 0.3938(3) -0.0700(3) 0.0976(3) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.413738 -0.061700 0.052663 0.042 Uiso 1 1 calc R . . . .
C45 C 0.3509(3) 1.2238(3) 0.8481(3) 0.0361(9) Uani 1 1 d . . . . .
H45 H 0.352007 1.280585 0.898152 0.043 Uiso 1 1 calc R . . . .
C62 C 0.5388(2) 0.7767(2) 0.4213(2) 0.0274(8) Uani 1 1 d . . . . .
H62 H 0.552425 0.739550 0.366969 0.033 Uiso 1 1 calc R . . . .
C53 C 0.1196(3) 0.5671(2) 0.3743(2) 0.0308(9) Uani 1 1 d . . . . .
H53 H 0.098878 0.561685 0.420167 0.037 Uiso 1 1 calc R . . . .
C85 C 0.8671(3) 0.1460(3) 0.0020(2) 0.0337(9) Uani 1 1 d . . . . .
H85 H 0.863226 0.210693 0.022417 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3032(2) 0.9176(3) 0.4454(2) 0.0300(8) Uani 1 1 d . . . . .
C75 C 0.9216(3) 0.3723(3) 0.2974(2) 0.0336(9) Uani 1 1 d . . . . .
H75 H 0.974750 0.400781 0.344347 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0307(2) -0.3172(3) 0.0581(2) 0.0318(9) Uani 1 1 d . . . . .
H16 H -0.046992 -0.298763 0.112267 0.038 Uiso 1 1 calc R . . . .
C68 C 0.8786(2) 0.6779(2) 0.4060(2) 0.0269(8) Uani 1 1 d . . . . .
C65 C 0.4973(2) 0.8820(3) 0.5791(2) 0.0332(9) Uani 1 1 d . . . . .
H65 H 0.482011 0.917438 0.632972 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3671(3) 0.7052(3) 0.6507(2) 0.0344(9) Uani 1 1 d . . . . .
C11 C 0.2461(3) -0.5027(3) 0.0144(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.213440 -0.563426 -0.024376 0.044 Uiso 1 1 calc R . . . .
C76 C 0.9089(3) 0.2774(3) 0.2427(3) 0.0363(9) Uani 1 1 d . . . . .
H76 H 0.952679 0.240316 0.252532 0.044 Uiso 1 1 calc R . . . .
C59 C 0.1405(3) 0.8910(3) 0.3260(3) 0.0381(10) Uani 1 1 d . . . . .
H59 H 0.084458 0.881764 0.285039 0.046 Uiso 1 1 calc R . . . .
C91 C 1.0981(3) -0.0254(3) -0.3254(3) 0.0384(10) Uani 1 1 d . . . . .
H91 H 1.136849 -0.022271 -0.360781 0.046 Uiso 1 1 calc R . . . .
C80 C 0.8485(2) 0.1000(3) 0.0496(2) 0.0305(9) Uani 1 1 d . . . . .
C4 C 0.3352(3) -0.0956(3) 0.2277(2) 0.0358(9) Uani 1 1 d . . . . .
H4 H 0.314630 -0.104667 0.272028 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1412(2) 0.6535(3) 0.2948(3) 0.0327(9) Uani 1 1 d . . . . .
C15 C 0.0448(2) -0.3613(3) 0.0456(2) 0.0330(9) Uani 1 1 d . . . . .
H15 H 0.081062 -0.371923 0.091146 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4220(3) 0.8498(3) 0.7798(2) 0.0340(9) Uani 1 1 d . . . . .
H36 H 0.465237 0.886042 0.834149 0.041 Uiso 1 1 calc R . . . .
C42 C 0.3471(3) 1.0548(3) 0.6965(3) 0.0414(10) Uani 1 1 d . . . . .
H42 H 0.345660 0.998271 0.646072 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3419(3) -0.3261(3) 0.1270(3) 0.0331(9) Uani 1 1 d . . . . .
C35 C 0.4292(3) 0.7574(3) 0.7296(3) 0.0385(10) Uani 1 1 d . . . . .
H35 H 0.477110 0.729932 0.749805 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6033(3) 0.5148(3) 0.2000(3) 0.0378(10) Uani 1 1 d . . . . .
H24 H 0.652427 0.563473 0.217971 0.045 Uiso 1 1 calc R . . . .
C50 C 0.1828(3) 0.5852(3) 0.2431(3) 0.0338(9) Uani 1 1 d . . . . .
H50 H 0.205712 0.591975 0.198895 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3765(3) -0.1620(3) 0.1729(3) 0.0359(9) Uani 1 1 d . . . . .
C77 C 0.8327(3) 0.2371(3) 0.1741(2) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.5822(3) 0.4441(3) 0.1138(3) 0.0405(10) Uani 1 1 d . . . . .
H23 H 0.615765 0.446896 0.074314 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4062(3) -0.1507(3) 0.1077(3) 0.0420(10) Uani 1 1 d . . . . .
H6 H 0.434687 -0.197352 0.070164 0.050 Uiso 1 1 calc R . . . .
C90 C 1.1060(3) 0.0501(3) -0.2442(3) 0.0371(10) Uani 1 1 d . . . . .
H90 H 1.151447 0.102608 -0.224687 0.045 Uiso 1 1 calc R . . . .
C70 C 0.8633(3) 0.6087(3) 0.2481(3) 0.0417(10) Uani 1 1 d . . . . .
H70 H 0.858343 0.555929 0.193482 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1095(3) 0.6464(3) 0.3615(3) 0.0372(10) Uani 1 1 d . . . . .
H52 H 0.081549 0.694781 0.397654 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3747(3) -0.4033(3) 0.1308(3) 0.0413(10) Uani 1 1 d . . . . .
H9 H 0.429900 -0.396371 0.171763 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2706(3) 0.9934(3) 0.4385(3) 0.0391(10) Uani 1 1 d . . . . .
H57 H 0.303707 1.054595 0.474377 0.047 Uiso 1 1 calc R . . . .
C58 C 0.1889(3) 0.9798(3) 0.3786(3) 0.0447(11) Uani 1 1 d . . . . .
H58 H 0.165950 1.031972 0.373744 0.054 Uiso 1 1 calc R . . . .
C44 C 0.3521(3) 1.2212(3) 0.7680(3) 0.0493(12) Uani 1 1 d . . . . .
H44 H 0.355180 1.278401 0.763493 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2978(3) 0.7441(3) 0.6215(3) 0.0507(12) Uani 1 1 d . . . . .
H39 H 0.255033 0.707762 0.566857 0.061 Uiso 1 1 calc R . . . .
C73 C 0.8814(3) 0.7675(3) 0.4121(3) 0.0389(10) Uani 1 1 d . . . . .
H73 H 0.887729 0.820747 0.466745 0.047 Uiso 1 1 calc R . . . .
C72 C 0.8748(3) 0.7757(3) 0.3363(3) 0.0500(12) Uani 1 1 d . . . . .
H72 H 0.876965 0.836091 0.338290 0.060 Uiso 1 1 calc R . . . .
C71 C 0.8648(3) 0.6972(3) 0.2553(3) 0.0487(12) Uani 1 1 d . . . . .
H71 H 0.858838 0.705919 0.203907 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2900(3) 0.8364(3) 0.6715(3) 0.0490(12) Uani 1 1 d . . . . .
H38 H 0.241878 0.863586 0.651271 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3262(3) -0.4909(3) 0.0741(3) 0.0447(11) Uani 1 1 d . . . . .
H10 H 0.348702 -0.544368 0.076565 0.054 Uiso 1 1 calc R . . . .
C79 C 0.7823(3) 0.3851(3) 0.2140(3) 0.0571(14) Uani 1 1 d . . . . .
H79 H 0.739058 0.422468 0.203428 0.069 Uiso 1 1 calc R . . . .
C43 C 0.3488(3) 1.1392(3) 0.6941(3) 0.0521(12) Uani 1 1 d . . . . .
H43 H 0.347766 1.141408 0.640197 0.062 Uiso 1 1 calc R . . . .
C78 C 0.7694(3) 0.2905(3) 0.1593(3) 0.0604(14) Uani 1 1 d . . . . .
H78 H 0.716973 0.262325 0.111550 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.968(2) . ?
Zn1 O6 1.956(2) 2 ?
Zn1 N4 2.022(3) 1_544 ?
Zn1 N1 2.004(3) . ?
Zn2 O8 1.956(2) 2_666 ?
Zn2 O11 1.931(2) . ?
Zn2 N8 2.033(3) 1_566 ?
Zn2 N5 2.023(3) . ?
O2 C1 1.290(4) . ?
O8 C47 1.290(4) . ?
O11 C66 1.281(4) . ?
O6 C20 1.274(4) . ?
O1 C1 1.232(4) . ?
O7 C47 1.232(4) . ?
O5 C20 1.233(4) . ?
O10 C60 1.380(4) . ?
O10 C56 1.391(4) . ?
N8 C87 1.401(4) . ?
N8 C86 1.317(4) . ?
O12 C66 1.232(4) . ?
O4 C12 1.387(4) . ?
O4 C14 1.383(4) . ?
N2 C28 1.440(4) . ?
N2 C26 1.393(4) . ?
N2 C27 1.360(4) . ?
O14 C80 1.390(4) . ?
O14 C77 1.390(4) . ?
N4 C46 1.394(4) . ?
N4 C40 1.329(4) . ?
N1 C21 1.395(4) . ?
N1 C27 1.321(4) . ?
N7 C83 1.443(4) . ?
N7 C86 1.360(4) . ?
N7 C88 1.389(4) . ?
O3 C8 1.383(4) . ?
O3 C5 1.398(4) . ?
O9 C54 1.382(4) . ?
O9 C51 1.389(4) . ?
O13 C31 1.387(4) . ?
O13 C34 1.384(4) . ?
N5 C67 1.327(4) . ?
N5 C68 1.397(4) . ?
N3 C41 1.395(5) . ?
N3 C40 1.348(4) . ?
N3 C37 1.439(4) . ?
N6 C69 1.397(5) . ?
N6 C67 1.344(4) . ?
N6 C74 1.438(4) . ?
C20 C17 1.504(5) . ?
C33 H33 0.9500 . ?
C33 C28 1.391(5) . ?
C33 C32 1.375(5) . ?
C28 C29 1.374(5) . ?
C87 C92 1.395(5) . ?
C87 C88 1.398(5) . ?
C83 C82 1.385(5) . ?
C83 C84 1.381(5) . ?
C86 H86 0.9500 . ?
C21 C26 1.394(5) . ?
C21 C22 1.391(5) . ?
C26 C25 1.397(5) . ?
C2 C1 1.504(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.386(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.380(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C47 C48 1.501(5) . ?
C27 H27 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.391(5) . ?
C92 H92 0.9500 . ?
C92 C91 1.390(5) . ?
C12 C13 1.383(5) . ?
C12 C11 1.376(5) . ?
C41 C46 1.389(5) . ?
C41 C42 1.386(5) . ?
C46 C45 1.398(5) . ?
C48 C49 1.392(5) . ?
C48 C53 1.384(5) . ?
C88 C89 1.388(5) . ?
C14 C19 1.380(5) . ?
C14 C15 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(5) . ?
C55 C56 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.390(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(5) . ?
C40 H40 0.9500 . ?
C66 C63 1.497(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.390(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C63 C64 1.389(5) . ?
C63 C62 1.390(5) . ?
C60 C61 1.380(5) . ?
C60 C65 1.387(5) . ?
C54 C59 1.382(5) . ?
C69 C68 1.391(5) . ?
C69 C70 1.395(5) . ?
C67 H67 0.9500 . ?
C17 C18 1.387(5) . ?
C17 C16 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(5) . ?
C74 C75 1.373(5) . ?
C74 C79 1.372(5) . ?
C37 C36 1.367(5) . ?
C37 C38 1.381(5) . ?
C18 H18 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(5) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.387(5) . ?
C85 H85 0.9500 . ?
C85 C80 1.378(5) . ?
C56 C57 1.374(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(5) . ?
C68 C73 1.388(5) . ?
C65 H65 0.9500 . ?
C34 C35 1.374(5) . ?
C34 C39 1.365(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C51 C50 1.367(5) . ?
C51 C52 1.389(5) . ?
C15 H15 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(6) . ?
C8 C9 1.374(5) . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.398(6) . ?
C50 H50 0.9500 . ?
C5 C6 1.379(5) . ?
C77 C78 1.372(6) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C90 H90 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.364(6) . ?
C52 H52 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(5) . ?
C58 H58 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.364(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.403(6) . ?
C71 H71 0.9500 . ?
C38 H38 0.9500 . ?
C10 H10 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.380(6) . ?
C43 H43 0.9500 . ?
C78 H78 0.9500 . ?

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
O2 Zn1 N4 91.51(11) . 1_544 ?
O2 Zn1 N1 107.74(11) . . ?
O6 Zn1 O2 117.63(10) 2 . ?
O6 Zn1 N4 118.40(11) 2 1_544 ?
O6 Zn1 N1 98.39(11) 2 . ?
N1 Zn1 N4 124.10(12) . 1_544 ?
O8 Zn2 N8 115.24(11) 2_666 1_566 ?
O8 Zn2 N5 91.15(11) 2_666 . ?
O11 Zn2 O8 122.29(11) . 2_666 ?
O11 Zn2 N8 95.87(11) . 1_566 ?
O11 Zn2 N5 114.58(11) . . ?
N5 Zn2 N8 119.90(12) . 1_566 ?
C1 O2 Zn1 120.1(2) . . ?
C47 O8 Zn2 115.4(2) . 2_666 ?
C66 O11 Zn2 122.4(2) . . ?
C20 O6 Zn1 113.9(2) . 2 ?
C60 O10 C56 122.1(3) . . ?
C87 N8 Zn2 135.7(2) . 1_544 ?
C86 N8 Zn2 117.6(2) . 1_544 ?
C86 N8 C87 106.0(3) . . ?
C14 O4 C12 119.9(3) . . ?
C26 N2 C28 129.7(3) . . ?
C27 N2 C28 123.4(3) . . ?
C27 N2 C26 106.9(3) . . ?
C77 O14 C80 119.8(3) . . ?
C46 N4 Zn1 133.8(2) . 1_566 ?
C40 N4 Zn1 118.9(2) . 1_566 ?
C40 N4 C46 105.8(3) . . ?
C21 N1 Zn1 137.2(2) . . ?
C27 N1 Zn1 116.9(2) . . ?
C27 N1 C21 105.8(3) . . ?
C86 N7 C83 123.8(3) . . ?
C86 N7 C88 107.4(3) . . ?
C88 N7 C83 128.8(3) . . ?
C8 O3 C5 118.4(3) . . ?
C54 O9 C51 119.0(3) . . ?
C34 O13 C31 121.5(3) . . ?
C67 N5 Zn2 117.6(2) . . ?
C67 N5 C68 105.1(3) . . ?
C68 N5 Zn2 130.2(2) . . ?
C41 N3 C37 126.6(3) . . ?
C40 N3 C41 107.6(3) . . ?
C40 N3 C37 125.5(3) . . ?
C69 N6 C74 129.2(3) . . ?
C67 N6 C69 106.8(3) . . ?
C67 N6 C74 124.0(3) . . ?
O6 C20 C17 117.0(3) . . ?
O5 C20 O6 124.0(3) . . ?
O5 C20 C17 119.0(3) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C28 119.8(3) . . ?
C33 C28 N2 119.1(3) . . ?
C29 C28 N2 120.4(3) . . ?
C29 C28 C33 120.4(3) . . ?
C92 C87 N8 130.5(3) . . ?
C92 C87 C88 120.7(3) . . ?
C88 C87 N8 108.8(3) . . ?
C82 C83 N7 118.5(3) . . ?
C84 C83 N7 120.8(3) . . ?
C84 C83 C82 120.7(3) . . ?
N8 C86 N7 112.2(3) . . ?
N8 C86 H86 123.9 . . ?
N7 C86 H86 123.9 . . ?
C26 C21 N1 109.0(3) . . ?
C22 C21 N1 130.3(3) . . ?
C22 C21 C26 120.6(3) . . ?
N2 C26 C21 105.8(3) . . ?
N2 C26 C25 131.7(3) . . ?
C21 C26 C25 122.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 121.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 C83 119.4(3) . . ?
C81 C82 H82 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
O8 C47 C48 115.6(3) . . ?
O7 C47 O8 123.6(3) . . ?
O7 C47 C48 120.7(3) . . ?
N2 C27 H27 123.8 . . ?
N1 C27 N2 112.5(3) . . ?
N1 C27 H27 123.8 . . ?
C33 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C87 C92 H92 121.6 . . ?
C91 C92 C87 116.7(4) . . ?
C91 C92 H92 121.6 . . ?
C13 C12 O4 121.0(3) . . ?
C11 C12 O4 116.9(3) . . ?
C11 C12 C13 121.9(3) . . ?
C46 C41 N3 105.4(3) . . ?
C42 C41 N3 131.4(4) . . ?
C42 C41 C46 123.1(4) . . ?
N4 C46 C45 130.7(3) . . ?
C41 C46 N4 109.2(3) . . ?
C41 C46 C45 120.1(3) . . ?
C49 C48 C47 120.1(3) . . ?
C53 C48 C47 121.4(3) . . ?
C53 C48 C49 118.5(3) . . ?
N7 C88 C87 105.6(3) . . ?
C89 C88 N7 132.4(3) . . ?
C89 C88 C87 122.0(3) . . ?
O2 C1 C2 115.1(3) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 120.0(3) . . ?
C19 C14 O4 116.3(3) . . ?
C15 C14 O4 123.0(3) . . ?
C15 C14 C19 120.7(3) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C56 C55 C54 118.2(3) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 H22 121.2 . . ?
C26 C25 H25 122.3 . . ?
C24 C25 C26 115.4(4) . . ?
C24 C25 H25 122.3 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C8 118.2(3) . . ?
C8 C13 H13 120.9 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
N4 C40 N3 112.0(3) . . ?
N4 C40 H40 124.0 . . ?
N3 C40 H40 124.0 . . ?
O11 C66 C63 115.6(3) . . ?
O12 C66 O11 124.3(3) . . ?
O12 C66 C63 120.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(4) . . ?
C50 C49 H49 119.5 . . ?
C64 C63 C66 120.8(3) . . ?
C64 C63 C62 119.2(3) . . ?
C62 C63 C66 119.9(3) . . ?
O10 C60 C61 123.5(3) . . ?
O10 C60 C65 115.2(3) . . ?
C61 C60 C65 121.1(3) . . ?
O9 C54 C55 122.7(3) . . ?
O9 C54 C59 115.6(3) . . ?
C59 C54 C55 121.7(4) . . ?
C68 C69 N6 105.7(3) . . ?
C68 C69 C70 122.1(4) . . ?
C70 C69 N6 132.2(4) . . ?
N5 C67 N6 113.2(3) . . ?
N5 C67 H67 123.4 . . ?
N6 C67 H67 123.4 . . ?
C18 C17 C20 120.3(3) . . ?
C16 C17 C20 120.6(3) . . ?
C16 C17 C18 119.1(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C88 C89 H89 121.5 . . ?
C90 C89 C88 117.0(4) . . ?
C90 C89 H89 121.5 . . ?
C75 C74 N6 120.0(3) . . ?
C79 C74 N6 119.8(3) . . ?
C79 C74 C75 120.2(4) . . ?
C36 C37 N3 119.4(3) . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 N3 120.3(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61 120.5 . . ?
O13 C31 C32 113.4(3) . . ?
C30 C31 O13 125.4(3) . . ?
C30 C31 C32 121.2(3) . . ?
C2 C7 H7 119.6 . . ?
C2 C7 C6 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C46 C45 H45 121.9 . . ?
C44 C45 C46 116.1(4) . . ?
C44 C45 H45 121.9 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.1(3) . . ?
C61 C62 H62 119.5 . . ?
C48 C53 H53 119.5 . . ?
C48 C53 C52 121.1(3) . . ?
C52 C53 H53 119.5 . . ?
C84 C85 H85 120.4 . . ?
C80 C85 C84 119.3(3) . . ?
C80 C85 H85 120.4 . . ?
C55 C56 O10 122.9(3) . . ?
C57 C56 O10 115.5(3) . . ?
C57 C56 C55 121.5(3) . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C69 C68 N5 109.3(3) . . ?
C73 C68 N5 129.8(3) . . ?
C73 C68 C69 120.9(3) . . ?
C60 C65 C64 119.3(3) . . ?
C60 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C35 C34 O13 117.2(4) . . ?
C39 C34 O13 122.4(4) . . ?
C39 C34 C35 120.3(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C54 C59 H59 120.7 . . ?
C58 C59 C54 118.6(4) . . ?
C58 C59 H59 120.7 . . ?
C92 C91 H91 119.1 . . ?
C92 C91 C90 121.8(4) . . ?
C90 C91 H91 119.1 . . ?
C81 C80 O14 114.9(3) . . ?
C85 C80 O14 124.2(3) . . ?
C85 C80 C81 120.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
O9 C51 C52 119.4(4) . . ?
C50 C51 O9 119.1(3) . . ?
C50 C51 C52 121.4(4) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.7(4) . . ?
C35 C36 H36 120.1 . . ?
C41 C42 H42 122.0 . . ?
C43 C42 C41 116.1(4) . . ?
C43 C42 H42 122.0 . . ?
O3 C8 C13 122.9(3) . . ?
C9 C8 O3 116.2(3) . . ?
C9 C8 C13 120.9(4) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C25 C24 H24 118.6 . . ?
C25 C24 C23 122.8(3) . . ?
C23 C24 H24 118.6 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C4 C5 O3 118.2(4) . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 O3 120.2(4) . . ?
C76 C77 O14 118.7(4) . . ?
C76 C77 C78 120.4(4) . . ?
C78 C77 O14 120.7(4) . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C89 C90 C91 121.7(3) . . ?
C89 C90 H90 119.1 . . ?
C91 C90 H90 119.1 . . ?
C69 C70 H70 122.0 . . ?
C71 C70 C69 116.0(4) . . ?
C71 C70 H70 122.0 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C45 C44 H44 118.6 . . ?
C45 C44 C43 122.8(4) . . ?
C43 C44 H44 118.6 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C68 C73 H73 121.5 . . ?
C72 C73 C68 117.1(4) . . ?
C72 C73 H73 121.5 . . ?
C73 C72 H72 119.2 . . ?
C73 C72 C71 121.7(4) . . ?
C71 C72 H72 119.2 . . ?
C70 C71 C72 122.2(4) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C74 C79 H79 120.0 . . ?
C74 C79 C78 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C42 C43 C44 121.7(4) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C77 C78 C79 119.8(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
