# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_fsrtg1039b_0m
_database_code_depnum_ccdc_archive 'CCDC 2327505'
loop_
_audit_author_name
_audit_author_address
'Ruotong Gang'
;Ocean University of China
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 N6 O8 Zn2, C4 H9 N O'
_chemical_formula_sum            'C62 H57 N7 O9 Zn2'
_chemical_formula_weight         1174.88
_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                   9.6377(3)
_cell_length_b                   15.5333(4)
_cell_length_c                   18.4376(5)
_cell_angle_alpha                76.3070(10)
_cell_angle_beta                 88.3710(10)
_cell_angle_gamma                82.6310(10)
_cell_volume                     2659.60(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.119
_cell_measurement_theta_min      2.274
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.2613
_exptl_absorpt_correction_T_min  0.1844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1534 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7057.
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    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33517
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7942
_reflns_number_total             11835
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+1.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C21(H21A,H21B), C48(H48A,H48B), C7(H7A,H7B), C8(H8A,
 H8B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C42(H42), C46(H46), C15(H15), C18(H18), C44(H44), C20(H20),
 C56(H56), C54(H54), C51(H51), C3(H3), C53(H53), C29(H29), C4(H4), C24(H24),
 C11(H11), C32(H32), C52(H52), C58(H58), C35(H35), C12(H12), C61(H61), C25(H25),
  C33(H33), C34(H34), C26(H26), C27(H27), C60(H60), C59(H59)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C38(H38A,H38B,H38C)
;
_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 0.38476(4) 0.44781(3) 0.08705(2) 0.02193(11) Uani 1 1 d . . . . .
Zn2 Zn 0.41315(4) 0.54138(3) 0.42567(2) 0.02379(12) Uani 1 1 d . . . . .
O4 O 0.5463(2) 0.42737(15) 0.47868(12) 0.0259(5) Uani 1 1 d . . . . .
O6 O 0.4429(3) 0.56842(17) 0.06222(13) 0.0302(6) Uani 1 1 d . . . . .
O8 O 0.4685(3) 0.58648(17) 0.32562(12) 0.0314(6) Uani 1 1 d . . . . .
O7 O 0.6162(3) 0.62247(16) -0.00960(12) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.5174(3) 0.36846(17) 0.15736(13) 0.0351(6) Uani 1 1 d . . . . .
O5 O 0.7120(3) 0.32403(17) 0.53371(13) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.3573(3) 0.4147(2) 0.23297(14) 0.0483(8) Uani 1 1 d . . . . .
N1 N 0.1794(3) 0.48415(19) 0.08859(15) 0.0256(6) Uani 1 1 d . . . . .
N4 N 0.2333(3) 0.4934(2) 0.42399(15) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.7813(3) 0.8485(2) 0.11096(15) 0.0339(8) Uani 1 1 d . . . . .
H5 H 0.795251 0.868856 0.062917 0.041 Uiso 1 1 calc R U . . .
N3 N 0.0244(3) 0.4734(2) 0.39176(17) 0.0383(8) Uani 1 1 d . . . . .
N2 N -0.0430(3) 0.4793(2) 0.11444(16) 0.0307(7) Uani 1 1 d . . . . .
N6 N 0.8624(3) 0.1481(2) 0.33989(16) 0.0353(8) Uani 1 1 d . . . . .
H6 H 0.908538 0.121697 0.381372 0.042 Uiso 1 1 calc R U . . .
O9 O 0.6101(4) 0.6701(3) 0.36020(15) 0.0718(12) Uani 1 1 d . . . . .
C10 C 0.1350(4) 0.5189(2) 0.37144(19) 0.0276(8) Uani 1 1 d . . . . .
C41 C 0.5762(4) 0.6663(2) 0.10322(17) 0.0228(7) Uani 1 1 d . . . . .
C42 C 0.6597(4) 0.7343(2) 0.08207(17) 0.0230(7) Uani 1 1 d . . . . .
H42 H 0.687550 0.751674 0.031407 0.028 Uiso 1 1 calc R U . . .
C55 C 0.9333(4) 1.1253(2) 0.07963(17) 0.0257(8) Uani 1 1 d . . . . .
C40 C 0.5410(4) 0.6152(2) 0.04817(17) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.7608(4) 0.2178(2) 0.34129(18) 0.0259(8) Uani 1 1 d . . . . .
C46 C 0.5336(4) 0.6398(2) 0.17755(17) 0.0247(7) Uani 1 1 d . . . . .
H46 H 0.472557 0.595301 0.191810 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0859(4) 0.4314(2) 0.11719(18) 0.0270(8) Uani 1 1 d . . . . .
C43 C 0.7039(4) 0.7781(2) 0.13428(18) 0.0262(8) Uani 1 1 d . . . . .
C15 C 0.5474(4) 0.3556(2) 0.35294(18) 0.0283(8) Uani 1 1 d . . . . .
H15 H 0.473585 0.400835 0.357321 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7451(4) 0.2508(2) 0.40643(18) 0.0254(8) Uani 1 1 d . . . . .
H18 H 0.807278 0.226028 0.447223 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6402(4) 0.3188(2) 0.41169(18) 0.0251(8) Uani 1 1 d . . . . .
C47 C 0.5526(4) 0.6450(3) 0.31221(19) 0.0330(9) Uani 1 1 d . . . . .
C17 C 0.6344(4) 0.3564(2) 0.47951(18) 0.0250(8) Uani 1 1 d . . . . .
C44 C 0.6662(4) 0.7477(2) 0.20911(18) 0.0291(8) Uani 1 1 d . . . . .
H44 H 0.698522 0.774054 0.245959 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6708(4) 0.2574(2) 0.28093(18) 0.0281(8) Uani 1 1 d . . . . .
H20 H 0.682275 0.238348 0.235593 0.034 Uiso 1 1 calc R U . . .
O1 O 1.0571(4) 0.1213(3) 0.4555(2) 0.0844(13) Uani 1 1 d . . . . .
C50 C 0.8525(4) 1.0527(2) 0.10600(17) 0.0242(7) Uani 1 1 d . . . . .
C14 C 0.5640(4) 0.3253(2) 0.28755(18) 0.0266(8) Uani 1 1 d . . . . .
C49 C 0.9219(4) 0.9646(2) 0.12584(17) 0.0284(8) Uani 1 1 d . . . . .
C23 C 0.9496(4) -0.0502(2) 0.32401(18) 0.0285(8) Uani 1 1 d . . . . .
C45 C 0.5824(4) 0.6799(2) 0.23011(18) 0.0268(8) Uani 1 1 d . . . . .
C56 C 1.0765(4) 1.1072(3) 0.07273(17) 0.0288(8) Uani 1 1 d . . . . .
H56 H 1.129745 1.155845 0.057739 0.035 Uiso 1 1 calc R U . . .
C54 C 0.8641(4) 1.2149(3) 0.06337(18) 0.0330(9) Uani 1 1 d . . . . .
H54 H 0.917473 1.263167 0.046826 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1952(4) 0.4802(3) 0.2230(2) 0.0379(10) Uani 1 1 d . . . . .
H6A H -0.285462 0.462718 0.244687 0.045 Uiso 1 1 calc R U . . .
H6B H -0.202631 0.546207 0.211540 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0008(4) 0.0305(2) 0.29236(17) 0.0273(8) Uani 1 1 d . . . . .
C13 C 0.4699(4) 0.3722(2) 0.22284(19) 0.0323(9) Uani 1 1 d . . . . .
C31 C 1.1456(4) 0.0329(2) 0.28018(18) 0.0285(8) Uani 1 1 d . . . . .
C51 C 0.7042(4) 1.0746(3) 0.11123(19) 0.0358(9) Uani 1 1 d . . . . .
H51 H 0.647109 1.027990 0.126610 0.043 Uiso 1 1 calc R U . . .
C57 C 1.1455(4) 1.0212(3) 0.08679(18) 0.0291(8) Uani 1 1 d . . . . .
C9 C 0.1453(4) 0.5857(3) 0.2999(2) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.203985 0.630177 0.306717 0.058 Uiso 1 1 calc R U . . .
H9B H 0.051548 0.615315 0.283676 0.058 Uiso 1 1 calc R U . . .
H9C H 0.186982 0.555628 0.261874 0.058 Uiso 1 1 calc R U . . .
C62 C 1.0668(4) 0.9477(2) 0.11347(18) 0.0315(9) Uani 1 1 d . . . . .
C5 C -0.1711(4) 0.4497(3) 0.1509(2) 0.0363(9) Uani 1 1 d . . . . .
H5A H -0.163623 0.383739 0.161640 0.044 Uiso 1 1 calc R U . . .
H5B H -0.251719 0.474462 0.116951 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8978(4) 0.1156(2) 0.27334(18) 0.0300(8) Uani 1 1 d . . . . .
H21A H 0.939851 0.161755 0.235885 0.036 Uiso 1 1 calc R U . . .
H21B H 0.811881 0.103347 0.251471 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1099(4) 0.5695(3) 0.0674(2) 0.0396(10) Uani 1 1 d . . . . .
H3 H 0.151968 0.621617 0.045580 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8401(5) 0.8897(3) 0.16400(19) 0.0372(10) Uani 1 1 d . . . . .
H48A H 0.902495 0.843803 0.198951 0.045 Uiso 1 1 calc R U . . .
H48B H 0.763420 0.913492 0.193489 0.045 Uiso 1 1 calc R U . . .
C28 C 1.0448(5) -0.1316(3) 0.3399(2) 0.0361(9) Uani 1 1 d . . . . .
C30 C 1.2389(4) -0.0493(3) 0.2962(2) 0.0353(9) Uani 1 1 d . . . . .
C1 C 0.1176(4) 0.3345(3) 0.1497(2) 0.0386(9) Uani 1 1 d . . . . .
H1A H 0.196368 0.309800 0.122909 0.058 Uiso 1 1 calc R U . . .
H1B H 0.035346 0.305002 0.145152 0.058 Uiso 1 1 calc R U . . .
H1C H 0.142169 0.324423 0.202489 0.058 Uiso 1 1 calc R U . . .
C53 C 0.7258(5) 1.2318(3) 0.0710(2) 0.0412(11) Uani 1 1 d . . . . .
H53 H 0.682220 1.291828 0.060599 0.049 Uiso 1 1 calc R U . . .
C29 C 1.1859(5) -0.1285(3) 0.3250(2) 0.0391(10) Uani 1 1 d . . . . .
H29 H 1.247897 -0.182616 0.334900 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0267(4) 0.5670(3) 0.0827(2) 0.0428(10) Uani 1 1 d . . . . .
H4 H -0.098441 0.616349 0.073419 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8048(4) -0.0564(3) 0.34122(19) 0.0381(10) Uani 1 1 d . . . . .
H24 H 0.740105 -0.003436 0.332409 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1830(5) 0.4292(3) 0.4797(2) 0.0450(11) Uani 1 1 d . . . . .
H11 H 0.230987 0.398389 0.524453 0.054 Uiso 1 1 calc R U . . .
C7 C -0.0805(4) 0.4419(3) 0.2808(2) 0.0370(9) Uani 1 1 d . . . . .
H7A H 0.011623 0.453297 0.258072 0.044 Uiso 1 1 calc R U . . .
H7B H -0.080495 0.376469 0.297775 0.044 Uiso 1 1 calc R U . . .
C32 C 1.2068(5) 0.1129(3) 0.2544(2) 0.0409(10) Uani 1 1 d . . . . .
H32 H 1.147954 0.168362 0.244331 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6436(4) 1.1610(3) 0.0945(2) 0.0437(11) Uani 1 1 d . . . . .
H52 H 0.545067 1.173986 0.098717 0.052 Uiso 1 1 calc R U . . .
C8 C -0.1036(4) 0.4846(3) 0.3479(2) 0.0448(11) Uani 1 1 d . . . . .
H8A H -0.136174 0.549077 0.329942 0.054 Uiso 1 1 calc R U . . .
H8B H -0.177573 0.456948 0.380211 0.054 Uiso 1 1 calc R U . . .
C58 C 1.2931(4) 1.0039(3) 0.0762(2) 0.0457(11) Uani 1 1 d . . . . .
H58 H 1.345818 1.052563 0.059955 0.055 Uiso 1 1 calc R U . . .
C35 C 1.3858(5) -0.0459(3) 0.2823(2) 0.0487(12) Uani 1 1 d . . . . .
H35 H 1.447890 -0.099924 0.290813 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0541(5) 0.4172(4) 0.4601(2) 0.0543(13) Uani 1 1 d . . . . .
H12 H -0.004848 0.377166 0.488504 0.065 Uiso 1 1 calc R U . . .
C61 C 1.1419(5) 0.8597(3) 0.1266(2) 0.0486(12) Uani 1 1 d . . . . .
H61 H 1.093830 0.809169 0.144587 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7578(5) -0.1364(4) 0.3699(2) 0.0529(13) Uani 1 1 d . . . . .
H25 H 0.661132 -0.139129 0.380145 0.064 Uiso 1 1 calc R U . . .
C33 C 1.3469(5) 0.1130(4) 0.2437(2) 0.0538(12) Uani 1 1 d . . . . .
H33 H 1.383962 0.168043 0.226725 0.065 Uiso 1 1 calc R U . . .
C34 C 1.4372(5) 0.0325(4) 0.2576(2) 0.0566(14) Uani 1 1 d . . . . .
H34 H 1.534907 0.033314 0.249535 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8535(6) -0.2156(3) 0.3844(2) 0.0605(15) Uani 1 1 d . . . . .
H26 H 0.820035 -0.271419 0.404106 0.073 Uiso 1 1 calc R U . . .
N7 N 1.2746(5) 0.1425(4) 0.4312(2) 0.0758(14) Uani 1 1 d . . . . .
C27 C 0.9912(6) -0.2133(3) 0.3708(2) 0.0543(13) Uani 1 1 d . . . . .
H27 H 1.053496 -0.267311 0.382180 0.065 Uiso 1 1 calc R U . . .
C60 C 1.2838(6) 0.8480(4) 0.1132(2) 0.0608(16) Uani 1 1 d . . . . .
H60 H 1.331424 0.789133 0.120931 0.073 Uiso 1 1 calc R U . . .
C59 C 1.3587(5) 0.9198(4) 0.0887(2) 0.0602(15) Uani 1 1 d . . . . .
H59 H 1.456690 0.909703 0.080800 0.072 Uiso 1 1 calc R U . . .
C36 C 1.1832(6) 0.0907(5) 0.4542(3) 0.0679(16) Uani 1 1 d . . . . .
C37 C 1.2254(6) -0.0080(4) 0.4801(3) 0.0677(15) Uani 1 1 d . . . . .
H37A H 1.273034 -0.020968 0.528450 0.101 Uiso 1 1 calc R U . . .
H37B H 1.288884 -0.028593 0.443484 0.101 Uiso 1 1 calc R U . . .
H37C H 1.141976 -0.038946 0.485242 0.101 Uiso 1 1 calc R U . . .
C39 C 1.4283(5) 0.1145(4) 0.4332(3) 0.0775(17) Uani 1 1 d . . . . .
H39A H 1.471445 0.139295 0.469936 0.116 Uiso 1 1 calc R U . . .
H39B H 1.467961 0.136504 0.383803 0.116 Uiso 1 1 calc R U . . .
H39C H 1.446566 0.049139 0.447313 0.116 Uiso 1 1 calc R U . . .
C38 C 1.2349(8) 0.2408(4) 0.4013(4) 0.107(3) Uani 1 1 d . . . . .
H38A H 1.267535 0.258166 0.349732 0.161 Uiso 1 1 calc R U . . .
H38B H 1.278221 0.273678 0.432059 0.161 Uiso 1 1 calc R U . . .
H38C H 1.132918 0.254935 0.402703 0.161 Uiso 1 1 calc R U . . .


_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 O6 1.970(2) . ?
Zn1 O7 1.993(2) 2_665 ?
Zn1 O2 1.941(2) . ?
Zn1 N1 1.988(3) . ?
Zn2 O4 1.998(2) 2_666 ?
Zn2 O4 2.099(2) . ?
Zn2 O8 1.899(2) . ?
Zn2 N4 1.977(3) . ?
O4 C17 1.300(4) . ?
O6 C40 1.250(4) . ?
O8 C47 1.271(4) . ?
O7 C40 1.262(4) . ?
O2 C13 1.290(4) . ?
O5 C17 1.232(4) . ?
O3 C13 1.230(4) . ?
N1 C2 1.312(5) . ?
N1 C3 1.379(5) . ?
N4 C10 1.329(4) . ?
N4 C11 1.376(5) . ?
N5 H5 0.8800 . ?
N5 C43 1.381(5) . ?
N5 C48 1.452(4) . ?
N3 C10 1.350(5) . ?
N3 C8 1.463(5) . ?
N3 C12 1.366(5) . ?
N2 C2 1.359(4) . ?
N2 C5 1.462(5) . ?
N2 C4 1.377(5) . ?
N6 H6 0.8800 . ?
N6 C19 1.369(4) . ?
N6 C21 1.450(4) . ?
O9 C47 1.221(4) . ?
C10 C9 1.483(5) . ?
C41 C42 1.386(5) . ?
C41 C40 1.498(4) . ?
C41 C46 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.406(4) . ?
C55 C50 1.435(5) . ?
C55 C56 1.381(5) . ?
C55 C54 1.430(5) . ?
C19 C18 1.411(4) . ?
C19 C20 1.401(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.391(4) . ?
C2 C1 1.478(5) . ?
C43 C44 1.402(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C14 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C16 1.384(5) . ?
C16 C17 1.497(4) . ?
C47 C45 1.515(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C14 1.400(5) . ?
O1 C36 1.249(6) . ?
C50 C49 1.412(5) . ?
C50 C51 1.432(5) . ?
C14 C13 1.502(5) . ?
C49 C62 1.410(5) . ?
C49 C48 1.513(5) . ?
C23 C22 1.397(5) . ?
C23 C28 1.439(5) . ?
C23 C24 1.433(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.335(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.517(5) . ?
C6 C7 1.520(5) . ?
C22 C31 1.411(5) . ?
C22 C21 1.522(5) . ?
C31 C30 1.439(5) . ?
C31 C32 1.418(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(6) . ?
C57 C62 1.434(5) . ?
C57 C58 1.430(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C62 C61 1.432(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.343(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C28 C29 1.384(6) . ?
C28 C27 1.418(6) . ?
C30 C29 1.375(6) . ?
C30 C35 1.436(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.415(6) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.359(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.351(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.535(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(6) . ?
C52 H52 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.346(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.347(7) . ?
C12 H12 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(7) . ?
C34 H34 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.347(7) . ?
N7 C36 1.266(7) . ?
N7 C39 1.488(7) . ?
N7 C38 1.498(7) . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.385(8) . ?
C59 H59 0.9500 . ?
C36 C37 1.500(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O6 Zn1 O7 120.87(10) . 2_665 ?
O6 Zn1 N1 97.67(11) . . ?
O2 Zn1 O6 109.15(11) . . ?
O2 Zn1 O7 99.91(10) . 2_665 ?
O2 Zn1 N1 134.20(11) . . ?
N1 Zn1 O7 96.94(11) . 2_665 ?
O4 Zn2 O4 78.94(9) 2_666 . ?
O8 Zn2 O4 111.82(10) . . ?
O8 Zn2 O4 132.22(10) . 2_666 ?
O8 Zn2 N4 108.41(11) . . ?
N4 Zn2 O4 114.56(10) . 2_666 ?
N4 Zn2 O4 102.13(11) . . ?
Zn2 O4 Zn2 101.06(9) 2_666 . ?
C17 O4 Zn2 153.7(2) . . ?
C17 O4 Zn2 103.23(19) . 2_666 ?
C40 O6 Zn1 147.6(2) . . ?
C47 O8 Zn2 119.2(2) . . ?
C40 O7 Zn1 126.5(2) . 2_665 ?
C13 O2 Zn1 105.8(2) . . ?
C2 N1 Zn1 125.5(2) . . ?
C2 N1 C3 107.0(3) . . ?
C3 N1 Zn1 127.2(3) . . ?
C10 N4 Zn2 127.4(3) . . ?
C10 N4 C11 106.7(3) . . ?
C11 N4 Zn2 125.9(3) . . ?
C43 N5 H5 119.3 . . ?
C43 N5 C48 121.4(3) . . ?
C48 N5 H5 119.3 . . ?
C10 N3 C8 125.2(3) . . ?
C10 N3 C12 107.5(3) . . ?
C12 N3 C8 127.3(4) . . ?
C2 N2 C5 127.6(3) . . ?
C2 N2 C4 107.0(3) . . ?
C4 N2 C5 124.3(3) . . ?
C19 N6 H6 118.4 . . ?
C19 N6 C21 123.1(3) . . ?
C21 N6 H6 118.4 . . ?
N4 C10 N3 110.0(3) . . ?
N4 C10 C9 125.6(3) . . ?
N3 C10 C9 124.4(3) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 C46 120.3(3) . . ?
C46 C41 C40 119.3(3) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C56 C55 C50 119.2(3) . . ?
C56 C55 C54 121.6(4) . . ?
C54 C55 C50 119.2(3) . . ?
O6 C40 O7 124.8(3) . . ?
O6 C40 C41 119.2(3) . . ?
O7 C40 C41 116.0(3) . . ?
N6 C19 C18 118.7(3) . . ?
N6 C19 C20 122.8(3) . . ?
C20 C19 C18 118.5(3) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 C41 118.7(3) . . ?
C45 C46 H46 120.6 . . ?
N1 C2 N2 110.1(3) . . ?
N1 C2 C1 124.6(3) . . ?
N2 C2 C1 125.3(3) . . ?
N5 C43 C42 119.9(3) . . ?
N5 C43 C44 122.4(3) . . ?
C44 C43 C42 117.7(3) . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C19 C18 H18 119.6 . . ?
C16 C18 C19 120.8(3) . . ?
C16 C18 H18 119.6 . . ?
C15 C16 C18 120.6(3) . . ?
C15 C16 C17 120.4(3) . . ?
C18 C16 C17 118.9(3) . . ?
O8 C47 C45 114.4(3) . . ?
O9 C47 O8 124.3(3) . . ?
O9 C47 C45 121.2(4) . . ?
O4 C17 C16 117.4(3) . . ?
O5 C17 O4 120.2(3) . . ?
O5 C17 C16 122.4(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C19 C20 H20 120.1 . . ?
C14 C20 C19 119.9(3) . . ?
C14 C20 H20 120.1 . . ?
C55 C50 C51 117.2(3) . . ?
C49 C50 C55 119.1(3) . . ?
C49 C50 C51 123.7(4) . . ?
C15 C14 C20 120.9(3) . . ?
C15 C14 C13 117.7(3) . . ?
C20 C14 C13 121.3(3) . . ?
C50 C49 C48 119.1(4) . . ?
C62 C49 C50 120.3(3) . . ?
C62 C49 C48 120.6(3) . . ?
C22 C23 C28 119.4(4) . . ?
C22 C23 C24 123.0(3) . . ?
C24 C23 C28 117.6(4) . . ?
C46 C45 C47 119.9(3) . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 C47 119.0(3) . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 122.6(4) . . ?
C57 C56 H56 118.7 . . ?
C55 C54 H54 119.4 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.8(3) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C23 C22 C31 120.4(3) . . ?
C23 C22 C21 118.7(3) . . ?
C31 C22 C21 121.0(3) . . ?
O2 C13 C14 116.2(3) . . ?
O3 C13 O2 123.0(3) . . ?
O3 C13 C14 120.7(3) . . ?
C22 C31 C30 119.3(4) . . ?
C22 C31 C32 123.7(3) . . ?
C32 C31 C30 117.0(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C56 C57 C62 118.9(3) . . ?
C56 C57 C58 121.7(4) . . ?
C58 C57 C62 119.4(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 C62 C57 119.5(3) . . ?
C49 C62 C61 123.4(4) . . ?
C57 C62 C61 117.2(4) . . ?
N2 C5 C6 110.6(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N6 C21 C22 110.2(3) . . ?
N6 C21 H21A 109.6 . . ?
N6 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N1 C3 H3 125.5 . . ?
C4 C3 N1 109.0(4) . . ?
C4 C3 H3 125.5 . . ?
N5 C48 C49 112.1(3) . . ?
N5 C48 H48A 109.2 . . ?
N5 C48 H48B 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C29 C28 C23 119.5(4) . . ?
C29 C28 C27 121.6(4) . . ?
C27 C28 C23 118.9(4) . . ?
C31 C30 C35 118.6(4) . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 C35 122.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C54 C53 H53 119.7 . . ?
C54 C53 C52 120.5(4) . . ?
C52 C53 H53 119.7 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
N2 C4 H4 126.6 . . ?
C3 C4 N2 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
N4 C11 H11 125.6 . . ?
C12 C11 N4 108.7(4) . . ?
C12 C11 H11 125.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C8 110.4(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
N3 C8 C7 111.8(3) . . ?
N3 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(4) . . ?
C34 C35 H35 119.3 . . ?
N3 C12 H12 126.4 . . ?
C11 C12 N3 107.1(4) . . ?
C11 C12 H12 126.4 . . ?
C62 C61 H61 119.9 . . ?
C60 C61 C62 120.3(5) . . ?
C60 C61 H61 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C36 N7 C39 124.8(6) . . ?
C36 N7 C38 121.5(6) . . ?
C39 N7 C38 113.7(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 H27 119.4 . . ?
C61 C60 H60 119.1 . . ?
C61 C60 C59 121.8(4) . . ?
C59 C60 H60 119.1 . . ?
C58 C59 C60 120.2(5) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
O1 C36 N7 120.3(7) . . ?
O1 C36 C37 119.4(6) . . ?
N7 C36 C37 120.3(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C39 H39A 109.5 . . ?
N7 C39 H39B 109.5 . . ?
N7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Zn1 O6 C40 O7 67.3(6) . . . . ?
Zn1 O6 C40 C41 -111.7(4) . . . . ?
Zn1 O7 C40 O6 -7.7(5) 2_665 . . . ?
Zn1 O7 C40 C41 171.4(2) 2_665 . . . ?
Zn1 O2 C13 O3 4.3(5) . . . . ?
Zn1 O2 C13 C14 -172.4(3) . . . . ?
Zn1 N1 C2 N2 174.9(2) . . . . ?
Zn1 N1 C2 C1 -3.4(5) . . . . ?
Zn1 N1 C3 C4 -174.8(3) . . . . ?
Zn2 O4 C17 O5 159.6(4) . . . . ?
Zn2 O4 C17 O5 2.8(4) 2_666 . . . ?
Zn2 O4 C17 C16 -175.2(3) 2_666 . . . ?
Zn2 O4 C17 C16 -18.4(7) . . . . ?
Zn2 O8 C47 O9 6.0(6) . . . . ?
Zn2 O8 C47 C45 -176.6(2) . . . . ?
Zn2 N4 C10 N3 -177.1(2) . . . . ?
Zn2 N4 C10 C9 4.4(5) . . . . ?
Zn2 N4 C11 C12 176.8(3) . . . . ?
O4 Zn2 O8 C47 -90.9(3) . . . . ?
O4 Zn2 O8 C47 3.9(3) 2_666 . . . ?
O8 C47 C45 C46 -8.0(5) . . . . ?
O8 C47 C45 C44 176.2(3) . . . . ?
N1 C3 C4 N2 0.6(5) . . . . ?
N4 Zn2 O8 C47 157.2(3) . . . . ?
N4 C11 C12 N3 0.6(5) . . . . ?
N5 C43 C44 C45 176.6(4) . . . . ?
N6 C19 C18 C16 -177.4(4) . . . . ?
N6 C19 C20 C14 176.5(4) . . . . ?
O9 C47 C45 C46 169.5(4) . . . . ?
O9 C47 C45 C44 -6.3(6) . . . . ?
C10 N4 C11 C12 -0.4(5) . . . . ?
C10 N3 C8 C7 74.6(5) . . . . ?
C10 N3 C12 C11 -0.5(5) . . . . ?
C41 C42 C43 N5 -176.8(3) . . . . ?
C41 C42 C43 C44 2.9(5) . . . . ?
C41 C46 C45 C47 -172.6(3) . . . . ?
C41 C46 C45 C44 3.1(5) . . . . ?
C42 C41 C40 O6 -164.5(3) . . . . ?
C42 C41 C40 O7 16.4(5) . . . . ?
C42 C41 C46 C45 -3.2(5) . . . . ?
C42 C43 C44 C45 -3.1(5) . . . . ?
C55 C50 C49 C62 -5.7(5) . . . . ?
C55 C50 C49 C48 171.2(3) . . . . ?
C55 C50 C51 C52 -2.4(5) . . . . ?
C55 C56 C57 C62 -3.5(5) . . . . ?
C55 C56 C57 C58 177.2(3) . . . . ?
C55 C54 C53 C52 -0.9(5) . . . . ?
C40 C41 C42 C43 -174.6(3) . . . . ?
C40 C41 C46 C45 171.6(3) . . . . ?
C19 N6 C21 C22 -172.6(4) . . . . ?
C19 C18 C16 C15 0.4(6) . . . . ?
C19 C18 C16 C17 -175.3(3) . . . . ?
C19 C20 C14 C15 1.4(6) . . . . ?
C19 C20 C14 C13 177.1(3) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
C46 C41 C40 O6 20.7(5) . . . . ?
C46 C41 C40 O7 -158.4(3) . . . . ?
C2 N1 C3 C4 -0.9(4) . . . . ?
C2 N2 C5 C6 98.1(4) . . . . ?
C2 N2 C4 C3 0.0(4) . . . . ?
C43 N5 C48 C49 179.3(3) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C43 C44 C45 C47 175.9(3) . . . . ?
C15 C16 C17 O4 -4.3(5) . . . . ?
C15 C16 C17 O5 177.8(4) . . . . ?
C15 C14 C13 O2 154.5(3) . . . . ?
C15 C14 C13 O3 -22.3(6) . . . . ?
C18 C19 C20 C14 -3.1(6) . . . . ?
C18 C16 C17 O4 171.5(3) . . . . ?
C18 C16 C17 O5 -6.5(6) . . . . ?
C16 C15 C14 C20 1.2(6) . . . . ?
C16 C15 C14 C13 -174.7(3) . . . . ?
C20 C19 C18 C16 2.2(6) . . . . ?
C20 C14 C13 O2 -21.4(5) . . . . ?
C20 C14 C13 O3 161.8(4) . . . . ?
C50 C55 C56 C57 3.2(5) . . . . ?
C50 C55 C54 C53 -1.2(5) . . . . ?
C50 C49 C62 C57 5.5(5) . . . . ?
C50 C49 C62 C61 -174.8(3) . . . . ?
C50 C49 C48 N5 91.6(4) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C14 C15 C16 C18 -2.1(6) . . . . ?
C14 C15 C16 C17 173.6(3) . . . . ?
C49 C50 C51 C52 177.0(3) . . . . ?
C49 C62 C61 C60 179.9(3) . . . . ?
C23 C22 C31 C30 4.0(5) . . . . ?
C23 C22 C31 C32 -174.3(3) . . . . ?
C23 C22 C21 N6 79.9(4) . . . . ?
C23 C28 C29 C30 1.0(5) . . . . ?
C23 C28 C27 C26 0.9(6) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C56 C55 C50 C49 1.4(4) . . . . ?
C56 C55 C50 C51 -179.1(3) . . . . ?
C56 C55 C54 C53 -179.2(3) . . . . ?
C56 C57 C62 C49 -1.0(5) . . . . ?
C56 C57 C62 C61 179.4(3) . . . . ?
C56 C57 C58 C59 -178.8(4) . . . . ?
C54 C55 C50 C49 -176.6(3) . . . . ?
C54 C55 C50 C51 2.8(4) . . . . ?
C54 C55 C56 C57 -178.8(3) . . . . ?
C54 C53 C52 C51 1.3(6) . . . . ?
C6 C7 C8 N3 -160.7(4) . . . . ?
C22 C23 C28 C29 1.2(5) . . . . ?
C22 C23 C28 C27 -178.9(3) . . . . ?
C22 C23 C24 C25 177.9(3) . . . . ?
C22 C31 C30 C29 -1.8(5) . . . . ?
C22 C31 C30 C35 179.0(3) . . . . ?
C22 C31 C32 C33 179.6(3) . . . . ?
C31 C22 C21 N6 -98.5(4) . . . . ?
C31 C30 C29 C28 -0.6(5) . . . . ?
C31 C30 C35 C34 2.5(6) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C51 C50 C49 C62 174.9(3) . . . . ?
C51 C50 C49 C48 -8.2(5) . . . . ?
C57 C62 C61 C60 -0.4(5) . . . . ?
C57 C58 C59 C60 -0.7(6) . . . . ?
C62 C49 C48 N5 -91.5(4) . . . . ?
C62 C57 C58 C59 1.9(5) . . . . ?
C62 C61 C60 C59 1.7(6) . . . . ?
C5 N2 C2 N1 -169.2(3) . . . . ?
C5 N2 C2 C1 9.1(5) . . . . ?
C5 N2 C4 C3 169.1(3) . . . . ?
C5 C6 C7 C8 173.2(4) . . . . ?
C21 N6 C19 C18 -172.9(3) . . . . ?
C21 N6 C19 C20 7.5(6) . . . . ?
C21 C22 C31 C30 -177.6(3) . . . . ?
C21 C22 C31 C32 4.1(5) . . . . ?
C3 N1 C2 N2 0.9(4) . . . . ?
C3 N1 C2 C1 -177.4(3) . . . . ?
C48 N5 C43 C42 -174.0(3) . . . . ?
C48 N5 C43 C44 6.2(6) . . . . ?
C48 C49 C62 C57 -171.4(3) . . . . ?
C48 C49 C62 C61 8.3(5) . . . . ?
C28 C23 C22 C31 -3.7(5) . . . . ?
C28 C23 C22 C21 177.9(3) . . . . ?
C28 C23 C24 C25 -1.6(5) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C30 C35 C34 C33 -0.9(6) . . . . ?
C29 C28 C27 C26 -179.3(4) . . . . ?
C29 C30 C35 C34 -176.6(4) . . . . ?
C4 N2 C2 N1 -0.5(4) . . . . ?
C4 N2 C2 C1 177.7(3) . . . . ?
C4 N2 C5 C6 -68.7(5) . . . . ?
C24 C23 C22 C31 176.8(3) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C24 C23 C28 C29 -179.2(3) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C11 N4 C10 N3 0.1(4) . . . . ?
C11 N4 C10 C9 -178.5(4) . . . . ?
C7 C6 C5 N2 -62.2(5) . . . . ?
C32 C31 C30 C29 176.6(3) . . . . ?
C32 C31 C30 C35 -2.5(5) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C8 N3 C10 N4 179.4(3) . . . . ?
C8 N3 C10 C9 -2.0(6) . . . . ?
C8 N3 C12 C11 -179.6(4) . . . . ?
C58 C57 C62 C49 178.4(3) . . . . ?
C58 C57 C62 C61 -1.3(5) . . . . ?
C35 C30 C29 C28 178.5(3) . . . . ?
C12 N3 C10 N4 0.3(4) . . . . ?
C12 N3 C10 C9 178.8(4) . . . . ?
C12 N3 C8 C7 -106.4(5) . . . . ?
C61 C60 C59 C58 -1.1(7) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C27 C28 C29 C30 -178.9(4) . . . . ?
C39 N7 C36 O1 174.6(4) . . . . ?
C39 N7 C36 C37 -5.5(7) . . . . ?
C38 N7 C36 O1 -3.1(8) . . . . ?
C38 N7 C36 C37 176.8(5) . . . . ?


_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_fsrtg1042d_0m
_database_code_depnum_ccdc_archive 'CCDC 2327511'
loop_
_audit_author_name
_audit_author_address
'Ruotong Gang'
;Ocean University of China
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N6 O4 Zn'
_chemical_formula_sum            'C34 H24 N6 O4 Zn'
_chemical_formula_weight         645.96
_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      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                   10.1228(5)
_cell_length_b                   11.5907(5)
_cell_length_c                   13.8893(7)
_cell_angle_alpha                111.631(2)
_cell_angle_beta                 94.164(2)
_cell_angle_gamma                101.933(2)
_cell_volume                     1462.16(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.1823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7003.
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    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4548
_reflns_number_total             6020
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C16(H16), C14(H14), C4(H4), C9(H9), C5(H5), C2(H2), C11(H11),
 C10(H10), C8(H8), C6(H6A), C18(H18), C33(H33), C28(H28), C22(H22), C30(H30),
 C26(H26), C32(H32), C31(H31), C24(H24), C25(H25)
;
_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 0.97662(3) 0.27054(3) 0.42348(3) 0.02257(13) Uani 1 1 d . . . . .
O1 O 0.8582(2) 0.3437(2) 0.52471(16) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.1541(2) 0.35692(19) 0.52081(16) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.2168(2) 0.2263(2) 0.37949(16) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.7102(2) 0.2417(2) 0.37688(17) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.9836(2) 0.3250(2) 0.30287(19) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.9218(3) 1.0820(2) 0.3913(2) 0.0251(6) Uani 1 1 d . . . . .
N1 N 0.9631(3) 0.4461(2) 0.2153(2) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.8899(3) 0.8737(2) 0.3128(2) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.8564(3) 0.6124(3) 0.0553(2) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.5904(3) 0.5953(3) 0.7840(2) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.670078 0.609517 0.821863 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9341(3) 0.4202(3) 0.3000(2) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.884666 0.464835 0.350631 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3897(3) 0.3589(3) 0.5280(2) 0.0210(6) Uani 1 1 d . . . . .
C16 C 0.4215(3) 0.4541(3) 0.6287(2) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.351101 0.487794 0.661958 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4919(3) 0.3106(3) 0.4784(2) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.469937 0.245976 0.409277 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2447(3) 0.3097(3) 0.4702(2) 0.0227(7) Uani 1 1 d . . . . .
C4 C 1.0371(3) 0.3611(3) 0.1612(2) 0.0250(7) Uani 1 1 d . . . . .
H4 H 1.072489 0.356016 0.098607 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9469(3) 0.9891(3) 0.3121(3) 0.0282(7) Uani 1 1 d . . . . .
H9 H 0.998701 1.001543 0.260731 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5565(3) 0.5007(3) 0.6815(2) 0.0241(7) Uani 1 1 d . . . . .
C5 C 0.8896(3) 0.5236(3) 0.0858(2) 0.0297(8) Uani 1 1 d . . . . .
H5 H 0.887670 0.442339 0.033330 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0483(3) 0.2873(3) 0.2160(2) 0.0250(7) Uani 1 1 d . . . . .
H2 H 1.093556 0.219957 0.197776 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9263(3) 0.5438(3) 0.1891(2) 0.0255(7) Uani 1 1 d . . . . .
C11 C 0.8457(3) 1.0244(3) 0.4467(2) 0.0290(7) Uani 1 1 d . . . . .
H11 H 0.812679 1.068114 0.508830 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7373(3) 0.3097(3) 0.4721(2) 0.0247(7) Uani 1 1 d . . . . .
C10 C 0.8252(4) 0.8958(3) 0.3994(2) 0.0299(7) Uani 1 1 d . . . . .
H10 H 0.775984 0.833330 0.421427 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8906(3) 0.7515(3) 0.2359(2) 0.0273(7) Uani 1 1 d . . . . .
C13 C 0.6271(3) 0.3569(3) 0.5299(2) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.8566(3) 0.7252(3) 0.1306(3) 0.0308(8) Uani 1 1 d . . . . .
H8 H 0.832493 0.789305 0.110913 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4940(3) 0.6699(3) 0.8278(3) 0.0368(9) Uani 1 1 d . . . . .
H20A H 0.415662 0.614239 0.841328 0.044 Uiso 1 1 calc R U . . .
H20B H 0.458452 0.700897 0.776127 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9286(3) 0.6605(3) 0.2674(2) 0.0283(7) Uani 1 1 d . . . . .
H6A H 0.954768 0.677649 0.339434 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5603(3) 0.7836(3) 0.9292(3) 0.0350(8) Uani 1 1 d . . . . .
C18 C 0.6581(3) 0.4510(3) 0.6312(2) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.750120 0.481797 0.666592 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6345(3) 0.8978(3) 0.9242(3) 0.0365(9) Uani 1 1 d . . . . .
C33 C 0.6648(4) 0.9061(4) 0.8277(3) 0.0390(9) Uani 1 1 d . . . . .
H33 H 0.635674 0.831476 0.764529 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5409(4) 0.7792(3) 1.0275(3) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.6835(3) 1.0118(3) 1.0181(3) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.5907(4) 0.8942(4) 1.1209(3) 0.0378(9) Uani 1 1 d . . . . .
C28 C 0.6581(4) 1.0079(4) 1.1149(3) 0.0392(9) Uani 1 1 d . . . . .
H28 H 0.687258 1.083943 1.176973 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4739(4) 0.6660(4) 1.0394(3) 0.0455(10) Uani 1 1 d . . . . .
H22 H 0.440300 0.588695 0.978796 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7525(4) 1.1275(4) 1.0103(3) 0.0456(10) Uani 1 1 d . . . . .
H30 H 0.781726 1.203799 1.072116 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5682(4) 0.8903(4) 1.2203(3) 0.0466(10) Uani 1 1 d . . . . .
H26 H 0.598278 0.966543 1.282143 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7335(4) 1.0163(4) 0.8238(3) 0.0467(10) Uani 1 1 d . . . . .
H32 H 0.752909 1.017561 0.758217 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7777(4) 1.1316(4) 0.9163(3) 0.0525(11) Uani 1 1 d . . . . .
H31 H 0.823792 1.209650 0.912476 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4565(5) 0.6655(4) 1.1360(3) 0.0515(11) Uani 1 1 d . . . . .
H24 H 0.411867 0.588334 1.141761 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5050(5) 0.7800(4) 1.2278(3) 0.0552(12) Uani 1 1 d . . . . .
H25 H 0.492831 0.778948 1.294658 0.066 Uiso 1 1 calc R U . . .


_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 O1 1.979(2) . ?
Zn1 O4 1.991(2) 1_655 ?
Zn1 N2 1.997(3) . ?
Zn1 N5 2.006(3) 1_545 ?
O1 C12 1.283(4) . ?
O4 C19 1.286(4) . ?
O3 C19 1.240(3) . ?
O2 C12 1.239(4) . ?
N2 C1 1.314(4) . ?
N2 C2 1.385(4) . ?
N5 C9 1.310(4) . ?
N5 C11 1.373(4) . ?
N1 C1 1.354(4) . ?
N1 C4 1.393(4) . ?
N1 C3 1.418(4) . ?
N4 C9 1.348(4) . ?
N4 C10 1.378(4) . ?
N4 C7 1.427(4) . ?
N3 C5 1.341(4) . ?
N3 C8 1.339(4) . ?
N6 H6 0.8800 . ?
N6 C17 1.403(4) . ?
N6 C20 1.454(4) . ?
C1 H1 0.9500 . ?
C15 C16 1.389(4) . ?
C15 C14 1.385(4) . ?
C15 C19 1.506(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C2 1.355(4) . ?
C9 H9 0.9500 . ?
C17 C18 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C6 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.351(4) . ?
C12 C13 1.500(4) . ?
C10 H10 0.9500 . ?
C7 C8 1.379(4) . ?
C7 C6 1.392(4) . ?
C13 C18 1.390(4) . ?
C8 H8 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(4) . ?
C6 H6A 0.9500 . ?
C21 C34 1.409(5) . ?
C21 C23 1.411(5) . ?
C18 H18 0.9500 . ?
C34 C33 1.429(5) . ?
C34 C29 1.434(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.345(5) . ?
C23 C27 1.438(5) . ?
C23 C22 1.421(5) . ?
C29 C28 1.401(5) . ?
C29 C30 1.425(5) . ?
C27 C28 1.389(5) . ?
C27 C26 1.431(5) . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C24 1.367(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.350(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.429(5) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.421(6) . ?
C25 H25 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
O1 Zn1 O4 96.96(8) . 1_655 ?
O1 Zn1 N2 115.76(10) . . ?
O1 Zn1 N5 104.13(10) . 1_545 ?
O4 Zn1 N2 108.16(9) 1_655 . ?
O4 Zn1 N5 112.00(9) 1_655 1_545 ?
N2 Zn1 N5 117.93(10) . 1_545 ?
C12 O1 Zn1 106.38(18) . . ?
C19 O4 Zn1 105.80(17) . 1_455 ?
C1 N2 Zn1 122.4(2) . . ?
C1 N2 C2 106.4(3) . . ?
C2 N2 Zn1 130.8(2) . . ?
C9 N5 Zn1 127.4(2) . 1_565 ?
C9 N5 C11 106.2(3) . . ?
C11 N5 Zn1 126.4(2) . 1_565 ?
C1 N1 C4 107.2(3) . . ?
C1 N1 C3 125.7(3) . . ?
C4 N1 C3 127.0(3) . . ?
C9 N4 C10 106.9(3) . . ?
C9 N4 C7 126.5(3) . . ?
C10 N4 C7 126.5(3) . . ?
C8 N3 C5 117.3(3) . . ?
C17 N6 H6 119.9 . . ?
C17 N6 C20 120.2(3) . . ?
C20 N6 H6 119.9 . . ?
N2 C1 N1 110.9(3) . . ?
N2 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
C16 C15 C19 120.6(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 C19 119.2(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
O4 C19 C15 116.3(2) . . ?
O3 C19 O4 123.1(3) . . ?
O3 C19 C15 120.5(3) . . ?
N1 C4 H4 127.1 . . ?
C2 C4 N1 105.8(3) . . ?
C2 C4 H4 127.1 . . ?
N5 C9 N4 111.2(3) . . ?
N5 C9 H9 124.4 . . ?
N4 C9 H9 124.4 . . ?
C16 C17 N6 121.2(3) . . ?
C18 C17 N6 119.8(3) . . ?
C18 C17 C16 119.0(3) . . ?
N3 C5 H5 118.3 . . ?
N3 C5 C3 123.5(3) . . ?
C3 C5 H5 118.3 . . ?
N2 C2 H2 125.2 . . ?
C4 C2 N2 109.6(3) . . ?
C4 C2 H2 125.2 . . ?
C5 C3 N1 120.3(3) . . ?
C5 C3 C6 119.7(3) . . ?
C6 C3 N1 120.0(3) . . ?
N5 C11 H11 125.2 . . ?
C10 C11 N5 109.5(3) . . ?
C10 C11 H11 125.2 . . ?
O1 C12 C13 117.5(3) . . ?
O2 C12 O1 122.5(3) . . ?
O2 C12 C13 120.0(3) . . ?
N4 C10 H10 126.9 . . ?
C11 C10 N4 106.2(3) . . ?
C11 C10 H10 126.9 . . ?
C8 C7 N4 120.0(3) . . ?
C8 C7 C6 120.3(3) . . ?
C6 C7 N4 119.7(3) . . ?
C14 C13 C12 119.1(3) . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 C12 121.2(3) . . ?
N3 C8 C7 122.3(3) . . ?
N3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
N6 C20 C21 111.7(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C3 C6 C7 116.8(3) . . ?
C3 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
C34 C21 C20 119.0(3) . . ?
C23 C21 C20 121.0(3) . . ?
C23 C21 C34 119.9(3) . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C21 C34 C33 122.5(3) . . ?
C21 C34 C29 120.3(3) . . ?
C33 C34 C29 117.2(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.0 . . ?
C21 C23 C27 119.1(4) . . ?
C21 C23 C22 123.2(3) . . ?
C22 C23 C27 117.7(3) . . ?
C28 C29 C34 119.3(4) . . ?
C28 C29 C30 121.5(3) . . ?
C30 C29 C34 119.1(4) . . ?
C28 C27 C23 120.6(3) . . ?
C28 C27 C26 120.4(3) . . ?
C26 C27 C23 119.0(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C22 H22 119.2 . . ?
C24 C22 C23 121.6(4) . . ?
C24 C22 H22 119.2 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 118.7(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C22 C24 H24 119.8 . . ?
C22 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?

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 O1 C12 O2 1.4(4) . . . . ?
Zn1 O1 C12 C13 -177.9(2) . . . . ?
Zn1 O4 C19 O3 -0.7(4) 1_455 . . . ?
Zn1 O4 C19 C15 -179.3(2) 1_455 . . . ?
Zn1 N2 C1 N1 174.08(18) . . . . ?
Zn1 N2 C2 C4 -173.1(2) . . . . ?
Zn1 N5 C9 N4 -177.47(19) 1_565 . . . ?
Zn1 N5 C11 C10 177.7(2) 1_565 . . . ?
O1 C12 C13 C14 -172.9(3) . . . . ?
O1 C12 C13 C18 10.9(5) . . . . ?
O2 C12 C13 C14 7.8(5) . . . . ?
O2 C12 C13 C18 -168.4(3) . . . . ?
N5 C11 C10 N4 0.0(4) . . . . ?
N1 C4 C2 N2 -0.3(3) . . . . ?
N1 C3 C6 C7 -179.7(3) . . . . ?
N4 C7 C8 N3 179.7(3) . . . . ?
N4 C7 C6 C3 179.6(3) . . . . ?
N3 C5 C3 N1 -178.6(3) . . . . ?
N3 C5 C3 C6 0.8(5) . . . . ?
N6 C17 C18 C13 179.7(3) . . . . ?
N6 C20 C21 C34 83.9(4) . . . . ?
N6 C20 C21 C23 -100.4(4) . . . . ?
C1 N2 C2 C4 0.1(3) . . . . ?
C1 N1 C4 C2 0.4(3) . . . . ?
C1 N1 C3 C5 -143.8(3) . . . . ?
C1 N1 C3 C6 36.8(5) . . . . ?
C15 C16 C17 N6 -178.8(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C15 C14 C13 C12 -175.9(3) . . . . ?
C15 C14 C13 C18 0.3(5) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C16 C15 C19 O4 -2.7(4) . . . . ?
C16 C15 C19 O3 178.7(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C14 C15 C19 O4 179.2(3) . . . . ?
C14 C15 C19 O3 0.5(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C19 C15 C16 C17 -179.1(3) . . . . ?
C19 C15 C14 C13 178.7(3) . . . . ?
C4 N1 C1 N2 -0.4(3) . . . . ?
C4 N1 C3 C5 37.6(5) . . . . ?
C4 N1 C3 C6 -141.8(3) . . . . ?
C9 N5 C11 C10 -0.3(4) . . . . ?
C9 N4 C10 C11 0.3(4) . . . . ?
C9 N4 C7 C8 -47.6(5) . . . . ?
C9 N4 C7 C6 131.1(3) . . . . ?
C17 N6 C20 C21 -168.3(3) . . . . ?
C5 N3 C8 C7 0.6(5) . . . . ?
C5 C3 C6 C7 0.9(5) . . . . ?
C2 N2 C1 N1 0.2(3) . . . . ?
C3 N1 C1 N2 -179.2(3) . . . . ?
C3 N1 C4 C2 179.2(3) . . . . ?
C11 N5 C9 N4 0.5(4) . . . . ?
C12 C13 C18 C17 175.4(3) . . . . ?
C10 N4 C9 N5 -0.6(4) . . . . ?
C10 N4 C7 C8 129.1(4) . . . . ?
C10 N4 C7 C6 -52.2(5) . . . . ?
C7 N4 C9 N5 176.7(3) . . . . ?
C7 N4 C10 C11 -176.9(3) . . . . ?
C8 N3 C5 C3 -1.5(5) . . . . ?
C8 C7 C6 C3 -1.8(5) . . . . ?
C20 N6 C17 C16 -15.6(5) . . . . ?
C20 N6 C17 C18 165.0(3) . . . . ?
C20 C21 C34 C33 -8.2(5) . . . . ?
C20 C21 C34 C29 172.1(3) . . . . ?
C20 C21 C23 C27 -172.1(3) . . . . ?
C20 C21 C23 C22 7.8(5) . . . . ?
C6 C7 C8 N3 1.0(5) . . . . ?
C21 C34 C33 C32 178.7(3) . . . . ?
C21 C34 C29 C28 0.7(5) . . . . ?
C21 C34 C29 C30 -177.0(3) . . . . ?
C21 C23 C27 C28 -0.6(5) . . . . ?
C21 C23 C27 C26 178.6(3) . . . . ?
C21 C23 C22 C24 -179.7(4) . . . . ?
C34 C21 C23 C27 3.7(5) . . . . ?
C34 C21 C23 C22 -176.5(3) . . . . ?
C34 C33 C32 C31 -1.0(6) . . . . ?
C34 C29 C28 C27 2.4(5) . . . . ?
C34 C29 C30 C31 -2.5(5) . . . . ?
C33 C34 C29 C28 -179.0(3) . . . . ?
C33 C34 C29 C30 3.3(5) . . . . ?
C33 C32 C31 C30 1.9(6) . . . . ?
C23 C21 C34 C33 176.0(3) . . . . ?
C23 C21 C34 C29 -3.7(5) . . . . ?
C23 C27 C28 C29 -2.4(5) . . . . ?
C23 C27 C26 C25 2.0(5) . . . . ?
C23 C22 C24 C25 0.4(6) . . . . ?
C29 C34 C33 C32 -1.6(5) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C27 C23 C22 C24 0.2(5) . . . . ?
C27 C26 C25 C24 -1.4(6) . . . . ?
C28 C29 C30 C31 179.9(4) . . . . ?
C28 C27 C26 C25 -178.8(4) . . . . ?
C22 C23 C27 C28 179.5(3) . . . . ?
C22 C23 C27 C26 -1.3(5) . . . . ?
C22 C24 C25 C26 0.2(6) . . . . ?
C30 C29 C28 C27 -180.0(3) . . . . ?
C26 C27 C28 C29 178.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
