# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Compound2_LT
_database_code_depnum_ccdc_archive 'CCDC 2346070'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Carleton University
Canada
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.226
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   7.9091(2)
_cell_length_b                   23.3932(6)
_cell_length_c                   20.4994(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.281(2)
_cell_angle_gamma                90
_cell_volume                     3792.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    115.0(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      2.0200
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1666.382
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0253
1 0 -2 0.1561
1 2 -2 0.1562
0 1 1 0.0302
0 -2 -1 0.0373
0 -1 0 0.0620
0 1 0 0.0537
1 -2 -2 0.1260
1 -2 0 0.1192
0 1 -1 0.0582
0 -1 1 0.0748
1 -2 2 0.0933
-2 1 0 0.0939

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.055
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75193
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  2  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 120.00  368
  3  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00 -60.00  368
  4  ω    -74.00 110.00   0.50   25.00    --   20.00  54.00-150.00  368
  5  ω    -74.00  56.00   0.50   25.00    --   20.00  54.00  60.00  260
  6  ω    -34.00  11.00   0.50   25.00    --   20.00  54.00  60.00   90
  7  ω     72.00 105.00   0.50   25.00    --   20.00  54.00  60.00   66
  8  ω    -25.00   1.00   0.50   25.00    --   20.00  54.00-120.00   52
  9  ω    -72.00 -46.00   0.50   25.00    --   20.00  54.00  90.00   52
 10  ω    -18.00  74.00   0.50   25.00    --   20.00  54.00-180.00  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6604
_reflns_number_total             9157
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6641
_refine_diff_density_min         -0.8538
_refine_diff_density_rms         0.1660
_refine_ls_d_res_high            0.7570
_refine_ls_d_res_low             10.2496
_refine_ls_goodness_of_fit_ref   1.0619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.0619
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+3.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0917
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C24(H24), C23(H23)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C40(H40), C41(H41), C19(H19), C44(H44), C37(H37), C1(H1), C18(H18),
 C38(H38), C9(H9), C5(H5), C33(H33), C48(H48), C21(H21), C4(H4), C6(H6a),
 C32(H32), C16(H16), C26(H26), C7(H7), C10(H10), C22(H22), C14(H14), C13(H13),
 C45(H45), C11(H11), C47(H47), C15(H15), C27(H27), C31(H31), C30(H30), C28(H28)
1.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O3(H3)
;
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_refinement_flags_posn
Zn1 Zn 0.32406(4) 0.623083(12) 0.803981(14) 0.01621(7) Uani 1.000000 .
O4 O 0.1689(2) 0.57602(7) 0.85376(8) 0.0242(4) Uani 1.000000 .
O1 O 0.1637(2) 0.67934(7) 0.77252(8) 0.0238(4) Uani 1.000000 .
O5 O 0.2904(2) 0.49081(8) 0.87301(8) 0.0242(4) Uani 1.000000 .
O2 O 0.3722(2) 0.73212(7) 0.73006(8) 0.0242(4) Uani 1.000000 .
O6 O -0.4710(2) 0.43994(8) 0.95111(9) 0.0253(4) Uani 1.000000 .
H6 H -0.5494(2) 0.4575(8) 0.9318(10) 0.0380(6) Uiso 1.000000 GR
N1 N 0.5181(3) 0.64811(8) 0.86181(9) 0.0176(4) Uani 1.000000 .
N2 N 0.4257(3) 0.58005(8) 0.72703(10) 0.0189(5) Uani 1.000000 .
O3 O -0.3005(2) 0.88027(9) 0.67513(12) 0.0452(6) Uani 1.000000 .
H3 H -0.2627(3) 0.9114(6) 0.6608(16) 0.0678(8) Uiso 1.000000 GR
C35 C 0.1654(3) 0.52435(11) 0.87323(12) 0.0190(5) Uani 1.000000 .
C2 C 0.6737(3) 0.64937(10) 0.96255(12) 0.0190(5) Uani 1.000000 .
H2 H 0.6783(3) 0.63932(10) 1.00742(12) 0.0228(6) Uiso 1.000000 R
C42 C 0.2204(3) 0.72349(10) 0.74121(11) 0.0203(6) Uani 1.000000 .
C40 C -0.1725(3) 0.43678(10) 0.95761(12) 0.0187(5) Uani 1.000000 .
H40 H -0.1803(3) 0.40653(10) 0.98836(12) 0.0224(6) Uiso 1.000000 R
C41 C -0.0159(3) 0.45694(10) 0.93852(12) 0.0188(5) Uani 1.000000 .
H41 H 0.0838(3) 0.43964(10) 0.95539(12) 0.0226(6) Uiso 1.000000 R
C43 C 0.0870(3) 0.76539(10) 0.72059(11) 0.0203(6) Uani 1.000000 .
C39 C -0.3190(3) 0.46114(10) 0.93146(11) 0.0171(5) Uani 1.000000 .
C36 C -0.0027(3) 0.50255(10) 0.89458(11) 0.0159(5) Uani 1.000000 .
C19 C 0.4723(3) 0.49079(10) 0.67279(12) 0.0209(6) Uani 1.000000 .
H19 H 0.4776(3) 0.45028(10) 0.67537(12) 0.0250(7) Uiso 1.000000 R
C44 C 0.1261(3) 0.82190(11) 0.70490(12) 0.0236(6) Uani 1.000000 .
H44 H 0.2410(3) 0.83377(11) 0.70480(12) 0.0284(7) Uiso 1.000000 R
C3 C 0.8071(3) 0.67944(10) 0.93474(12) 0.0195(5) Uani 1.000000 .
C37 C -0.1503(3) 0.52708(10) 0.86976(11) 0.0178(5) Uani 1.000000 .
H37 H -0.1429(3) 0.55862(10) 0.84072(11) 0.0214(6) Uiso 1.000000 R
C1 C 0.5342(3) 0.63398(10) 0.92529(11) 0.0182(5) Uani 1.000000 .
H1 H 0.4464(3) 0.61264(10) 0.94529(11) 0.0218(6) Uiso 1.000000 R
C18 C 0.4345(3) 0.52242(10) 0.72764(12) 0.0209(6) Uani 1.000000 .
H18 H 0.4138(3) 0.50286(10) 0.76742(12) 0.0251(7) Uiso 1.000000 R
C20 C 0.5029(3) 0.51816(10) 0.61364(12) 0.0190(5) Uani 1.000000 .
C38 C -0.3075(3) 0.50603(10) 0.88691(12) 0.0201(6) Uani 1.000000 .
H38 H -0.4072(3) 0.52208(10) 0.86842(12) 0.0241(7) Uiso 1.000000 R
C25 C 0.7765(3) 0.46414(11) 0.47466(12) 0.0220(6) Uani 1.000000 .
C8 C 1.2546(3) 0.73434(10) 0.98020(12) 0.0204(6) Uani 1.000000 .
C34 C 0.8823(3) 0.48244(11) 0.42135(12) 0.0229(6) Uani 1.000000 .
C9 C 1.2878(3) 0.71842(11) 1.04412(12) 0.0243(6) Uani 1.000000 .
H9 H 1.2091(3) 0.69488(11) 1.06641(12) 0.0291(7) Uiso 1.000000 R
C5 C 0.6453(3) 0.67808(11) 0.83474(12) 0.0234(6) Uani 1.000000 .
H5 H 0.6353(3) 0.68900(11) 0.79025(12) 0.0281(7) Uiso 1.000000 R
C33 C 0.8839(3) 0.53979(11) 0.39875(13) 0.0256(6) Uani 1.000000 .
H33 H 0.8190(3) 0.56786(11) 0.42087(13) 0.0307(7) Uiso 1.000000 R
C48 C -0.0837(3) 0.74910(11) 0.71890(12) 0.0235(6) Uani 1.000000 .
H48 H -0.1129(3) 0.71067(11) 0.72873(12) 0.0283(7) Uiso 1.000000 R
C24 C 0.6402(3) 0.50482(11) 0.49828(12) 0.0210(6) Uani 1.000000 .
H24 H 0.6919(3) 0.54210(11) 0.51147(12) 0.0252(7) Uiso 1.000000 R
C21 C 0.5040(3) 0.57814(11) 0.61428(12) 0.0213(6) Uani 1.000000 .
H21 H 0.5324(3) 0.59874(11) 0.57594(12) 0.0256(7) Uiso 1.000000 R
C4 C 0.7886(3) 0.69360(11) 0.86846(12) 0.0263(6) Uani 1.000000 .
H4 H 0.8758(3) 0.71401(11) 0.84685(12) 0.0316(7) Uiso 1.000000 R
C6 C 0.9565(3) 0.69678(10) 0.97271(12) 0.0216(6) Uani 1.000000 .
H6a H 0.9502(3) 0.69517(10) 1.01894(12) 0.0259(7) Uiso 1.000000 R
C32 C 0.9780(4) 0.55544(12) 0.34534(14) 0.0317(7) Uani 1.000000 .
H32 H 0.9787(4) 0.59414(12) 0.33130(14) 0.0380(8) Uiso 1.000000 R
C16 C 1.3509(4) 0.78972(11) 0.88173(13) 0.0263(6) Uani 1.000000 .
H16 H 1.2480(4) 0.78129(11) 0.85969(13) 0.0316(7) Uiso 1.000000 R
C17 C 1.3750(3) 0.76997(10) 0.94669(12) 0.0209(6) Uani 1.000000 .
C26 C 0.7955(3) 0.40916(11) 0.49656(13) 0.0262(6) Uani 1.000000 .
H26 H 0.7316(3) 0.39715(11) 0.53321(13) 0.0314(7) Uiso 1.000000 R
C7 C 1.1002(3) 0.71462(10) 0.94605(12) 0.0225(6) Uani 1.000000 .
H7 H 1.1040(3) 0.71469(10) 0.89974(12) 0.0270(7) Uiso 1.000000 R
C46 C -0.1687(4) 0.84419(11) 0.68869(13) 0.0280(6) Uani 1.000000 .
C10 C 1.4359(4) 0.73640(12) 1.07684(13) 0.0291(6) Uani 1.000000 .
H10 H 1.4547(4) 0.72549(12) 1.12093(13) 0.0349(8) Uiso 1.000000 R
C22 C 0.4635(3) 0.60719(10) 0.67079(12) 0.0197(5) Uani 1.000000 .
H22 H 0.4623(3) 0.64779(10) 0.67007(12) 0.0237(7) Uiso 1.000000 R
C12 C 1.5270(3) 0.78706(10) 0.98008(13) 0.0230(6) Uani 1.000000 .
C23 C 0.5132(3) 0.48445(10) 0.55121(12) 0.0199(5) Uani 1.000000 .
H23 H 0.5274(3) 0.44274(10) 0.56040(12) 0.0239(7) Uiso 1.000000 R
C14 C 1.6240(4) 0.83526(11) 0.88245(14) 0.0305(7) Uani 1.000000 .
H14 H 1.7090(4) 0.85600(11) 0.86001(14) 0.0367(8) Uiso 1.000000 R
C13 C 1.6490(4) 0.81964(11) 0.94630(14) 0.0288(6) Uani 1.000000 .
H13 H 1.7499(4) 0.83089(11) 0.96813(14) 0.0345(8) Uiso 1.000000 R
C45 C -0.0001(3) 0.86129(10) 0.68937(12) 0.0240(6) Uani 1.000000 .
H45 H 0.0288(3) 0.89969(10) 0.67928(12) 0.0288(7) Uiso 1.000000 R
C11 C 1.5522(3) 0.76929(11) 1.04559(13) 0.0278(6) Uani 1.000000 .
H11 H 1.6521(3) 0.78055(11) 1.06806(13) 0.0333(8) Uiso 1.000000 R
C47 C -0.2111(4) 0.78770(12) 0.70321(13) 0.0299(7) Uani 1.000000 .
H47 H -0.3259(4) 0.77575(12) 0.70238(13) 0.0358(8) Uiso 1.000000 R
C15 C 1.4728(4) 0.82066(11) 0.85015(14) 0.0302(7) Uani 1.000000 .
H15 H 1.4551(4) 0.83228(11) 0.80624(14) 0.0362(8) Uiso 1.000000 R
C29 C 0.9869(3) 0.44203(12) 0.38855(13) 0.0273(6) Uani 1.000000 .
C27 C 0.9059(4) 0.36964(12) 0.46699(14) 0.0336(7) Uani 1.000000 .
H27 H 0.9176(4) 0.33222(12) 0.48443(14) 0.0403(8) Uiso 1.000000 R
C31 C 1.0732(4) 0.51431(13) 0.31147(15) 0.0357(7) Uani 1.000000 .
H31 H 1.1343(4) 0.52503(13) 0.27360(15) 0.0429(9) Uiso 1.000000 R
C30 C 1.0780(4) 0.45951(14) 0.33265(15) 0.0386(8) Uani 1.000000 .
H30 H 1.1438(4) 0.43226(14) 0.30961(15) 0.0463(9) Uiso 1.000000 R
C28 C 0.9962(4) 0.38543(13) 0.41303(15) 0.0374(7) Uani 1.000000 .
H28 H 1.0658(4) 0.35814(13) 0.39179(15) 0.0449(9) Uiso 1.000000 R


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 O4 1.9420(17) . y
Zn1 O1 1.9361(17) . y
Zn1 N1 2.021(2) . y
Zn1 N2 2.040(2) . y
O4 C35 1.273(3) . ?
O1 C42 1.297(3) . ?
O5 C35 1.262(3) . ?
O2 C42 1.240(3) . ?
O6 H6 0.8400 . ?
O6 C39 1.363(3) . ?
N1 C1 1.348(3) . ?
N1 C5 1.348(3) . ?
N2 C18 1.350(3) . ?
N2 C22 1.351(3) . ?
O3 H3 0.8400 . ?
O3 C46 1.369(3) . ?
C35 C36 1.492(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C2 C1 1.387(3) . ?
C42 C43 1.499(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(3) . ?
C40 C39 1.396(3) . ?
C41 H41 0.9500 . ?
C41 C36 1.401(3) . ?
C43 C44 1.396(3) . ?
C43 C48 1.403(3) . ?
C39 C38 1.395(3) . ?
C36 C37 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(3) . ?
C19 C20 1.393(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(3) . ?
C3 C4 1.405(3) . ?
C3 C6 1.469(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.403(3) . ?
C20 C23 1.506(3) . ?
C38 H38 0.9500 . ?
C25 C34 1.444(4) . ?
C25 C24 1.518(3) . ?
C25 C26 1.370(3) . ?
C8 C9 1.386(3) . ?
C8 C17 1.442(3) . ?
C8 C7 1.478(3) . ?
C34 C33 1.419(3) . ?
C34 C29 1.427(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(4) . ?
C24 H24 1.0000 . ?
C24 C23 1.557(3) . ?
C24 C23 1.598(3) 3_666 ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C4 H4 0.9500 . ?
C6 H6a 0.9500 . ?
C6 C7 1.331(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.407(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.421(3) . ?
C16 C15 1.371(4) . ?
C17 C12 1.437(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(4) . ?
C7 H7 0.9500 . ?
C46 C45 1.393(4) . ?
C46 C47 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(4) . ?
C22 H22 0.9500 . ?
C12 C13 1.414(4) . ?
C12 C11 1.419(4) . ?
C23 H23 1.0000 . ?
C14 H14 0.9500 . ?
C14 C13 1.372(4) . ?
C14 C15 1.406(4) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C15 H15 0.9500 . ?
C29 C30 1.417(4) . ?
C29 C28 1.418(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.354(4) . ?
C30 H30 0.9500 . ?
C28 H28 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 98.38(7) . . y
N1 Zn1 O4 109.63(8) . . y
N1 Zn1 O1 119.53(8) . . y
N2 Zn1 O4 112.28(8) . . y
N2 Zn1 O1 109.76(8) . . y
N2 Zn1 N1 107.17(8) . . y
C35 O4 Zn1 135.87(17) . . ?
C42 O1 Zn1 118.58(16) . . ?
C39 O6 H6 109.5 . . ?
C1 N1 Zn1 124.24(16) . . ?
C5 N1 Zn1 118.37(16) . . ?
C5 N1 C1 117.3(2) . . ?
C18 N2 Zn1 120.40(17) . . ?
C22 N2 Zn1 121.18(16) . . ?
C22 N2 C18 117.8(2) . . ?
C46 O3 H3 109.5 . . ?
O5 C35 O4 124.8(2) . . ?
C36 C35 O4 115.9(2) . . ?
C36 C35 O5 119.2(2) . . ?
C3 C2 H2 119.73(14) . . ?
C1 C2 H2 119.73(14) . . ?
C1 C2 C3 120.5(2) . . ?
O2 C42 O1 123.9(2) . . ?
C43 C42 O1 114.6(2) . . ?
C43 C42 O2 121.5(2) . . ?
C41 C40 H40 120.17(14) . . ?
C39 C40 H40 120.17(14) . . ?
C39 C40 C41 119.7(2) . . ?
H41 C41 C40 119.64(14) . . ?
C36 C41 C40 120.7(2) . . ?
C36 C41 H41 119.64(14) . . ?
C44 C43 C42 121.9(2) . . ?
C48 C43 C42 120.3(2) . . ?
C48 C43 C44 117.8(2) . . ?
C40 C39 O6 118.0(2) . . ?
C38 C39 O6 121.8(2) . . ?
C38 C39 C40 120.1(2) . . ?
C41 C36 C35 121.2(2) . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 C41 118.9(2) . . ?
C18 C19 H19 119.94(15) . . ?
C20 C19 H19 119.94(14) . . ?
C20 C19 C18 120.1(2) . . ?
H44 C44 C43 119.36(15) . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.36(16) . . ?
C4 C3 C2 116.1(2) . . ?
C6 C3 C2 122.1(2) . . ?
C6 C3 C4 121.8(2) . . ?
H37 C37 C36 119.59(14) . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.59(14) . . ?
C2 C1 N1 122.6(2) . . ?
H1 C1 N1 118.70(14) . . ?
H1 C1 C2 118.70(14) . . ?
C19 C18 N2 122.6(2) . . ?
H18 C18 N2 118.69(14) . . ?
H18 C18 C19 118.69(15) . . ?
C21 C20 C19 116.9(2) . . ?
C23 C20 C19 120.6(2) . . ?
C23 C20 C21 122.1(2) . . ?
C37 C38 C39 119.7(2) . . ?
H38 C38 C39 120.15(14) . . ?
H38 C38 C37 120.15(14) . . ?
C24 C25 C34 118.0(2) . . ?
C26 C25 C34 117.6(2) . . ?
C26 C25 C24 124.1(2) . . ?
C17 C8 C9 118.9(2) . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 C17 120.0(2) . . ?
C33 C34 C25 122.2(2) . . ?
C29 C34 C25 120.0(2) . . ?
C29 C34 C33 117.8(2) . . ?
H9 C9 C8 119.26(15) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.26(16) . . ?
H5 C5 N1 118.46(14) . . ?
C4 C5 N1 123.1(2) . . ?
C4 C5 H5 118.46(15) . . ?
H33 C33 C34 119.44(15) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.44(17) . . ?
H48 C48 C43 119.14(14) . . ?
C47 C48 C43 121.7(2) . . ?
C47 C48 H48 119.14(16) . . ?
H24 C24 C25 110.05(13) . . ?
C23 C24 C25 115.7(2) 3_666 . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 110.05(13) . . ?
C23 C24 H24 110.05(12) 3_666 . ?
H21 C21 C20 120.06(14) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.06(15) . . ?
C5 C4 C3 120.4(2) . . ?
H4 C4 C3 119.82(15) . . ?
H4 C4 C5 119.82(15) . . ?
H6a C6 C3 118.12(14) . . ?
C7 C6 C3 123.8(2) . . ?
C7 C6 H6a 118.12(15) . . ?
H32 C32 C33 119.89(17) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.89(16) . . ?
C17 C16 H16 119.23(15) . . ?
C15 C16 H16 119.23(16) . . ?
C15 C16 C17 121.5(3) . . ?
C16 C17 C8 123.3(2) . . ?
C12 C17 C8 119.1(2) . . ?
C12 C17 C16 117.6(2) . . ?
H26 C26 C25 118.61(16) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.61(16) . . ?
C6 C7 C8 127.5(2) . . ?
H7 C7 C8 116.26(14) . . ?
H7 C7 C6 116.26(15) . . ?
C45 C46 O3 123.6(2) . . ?
C47 C46 O3 116.4(3) . . ?
C47 C46 C45 120.0(2) . . ?
H10 C10 C9 119.81(16) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.81(16) . . ?
C21 C22 N2 122.5(2) . . ?
H22 C22 N2 118.75(13) . . ?
H22 C22 C21 118.75(15) . . ?
C13 C12 C17 119.2(2) . . ?
C11 C12 C17 118.9(2) . . ?
C11 C12 C13 121.9(2) . . ?
C24 C23 C20 118.0(2) . . ?
C24 C23 C20 114.4(2) 3_666 . ?
H23 C23 C20 110.94(13) . . ?
H23 C23 C24 110.94(12) . 3_666 ?
H23 C23 C24 110.94(13) . . ?
C13 C14 H14 119.91(17) . . ?
C15 C14 H14 119.91(16) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
H13 C13 C12 119.49(16) . . ?
H13 C13 C14 119.49(17) . . ?
C46 C45 C44 119.8(2) . . ?
H45 C45 C44 120.09(15) . . ?
H45 C45 C46 120.09(15) . . ?
C12 C11 C10 121.2(3) . . ?
H11 C11 C10 119.38(16) . . ?
H11 C11 C12 119.38(16) . . ?
C46 C47 C48 119.3(3) . . ?
H47 C47 C48 120.33(16) . . ?
H47 C47 C46 120.33(16) . . ?
C14 C15 C16 120.3(3) . . ?
H15 C15 C16 119.86(16) . . ?
H15 C15 C14 119.86(16) . . ?
C30 C29 C34 119.2(3) . . ?
C28 C29 C34 118.8(2) . . ?
C28 C29 C30 122.0(3) . . ?
H27 C27 C26 120.12(16) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.12(17) . . ?
H31 C31 C32 119.88(16) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.88(18) . . ?
C31 C30 C29 121.2(3) . . ?
H30 C30 C29 119.38(17) . . ?
H30 C30 C31 119.38(18) . . ?
C27 C28 C29 120.7(3) . . ?
H28 C28 C29 119.63(17) . . ?
H28 C28 C27 119.63(17) . . ?

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 O4 C35 O5 13.5(2) . . . . ?
Zn1 O4 C35 C36 -163.5(2) . . . . ?
Zn1 O1 C42 O2 -0.07(18) . . . . ?
Zn1 O1 C42 C43 -178.29(16) . . . . ?
Zn1 N1 C1 C2 176.43(18) . . . . ?
Zn1 N1 C5 C4 -175.18(19) . . . . ?
Zn1 N2 C18 C19 167.69(18) . . . . ?
Zn1 N2 C22 C21 -168.28(18) . . . . ?
O4 C35 C36 C41 -155.5(2) . . . . ?
O4 C35 C36 C37 25.6(3) . . . . ?
O1 C42 C43 C44 160.1(2) . . . . ?
O1 C42 C43 C48 -17.5(3) . . . . ?
O5 C35 C36 C41 27.3(3) . . . . ?
O5 C35 C36 C37 -151.6(2) . . . . ?
O2 C42 C43 C44 -18.2(3) . . . . ?
O2 C42 C43 C48 164.3(2) . . . . ?
O6 C39 C40 C41 179.6(2) . . . . ?
O6 C39 C38 C37 178.3(2) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N2 C18 C19 C20 -0.2(3) . . . . ?
N2 C22 C21 C20 1.5(3) . . . . ?
O3 C46 C45 C44 178.8(3) . . . . ?
O3 C46 C47 C48 -178.5(2) . . . . ?
C35 C36 C41 C40 -179.5(2) . . . . ?
C35 C36 C37 C38 177.4(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C6 C7 165.4(2) . . . . ?
C42 C43 C44 C45 -176.3(2) . . . . ?
C42 C43 C48 C47 176.7(2) . . . . ?
C40 C41 C36 C37 -0.6(3) . . . . ?
C40 C39 C38 C37 -1.3(3) . . . . ?
C41 C36 C37 C38 -1.5(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C43 C48 C47 C46 0.0(3) . . . . ?
C39 C38 C37 C36 2.4(3) . . . . ?
C19 C20 C21 C22 -4.6(3) . . . . ?
C19 C20 C23 C24 110.9(2) . . . 3_666 ?
C19 C20 C23 C24 -145.1(2) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C3 C6 C7 C8 178.2(2) . . . . ?
C20 C23 C24 C25 -2.0(2) . . 3_666 3_666 ?
C20 C23 C24 C25 122.2(2) . . . . ?
C20 C23 C24 C23 -117.9(2) . . . 3_666 ?
C20 C23 C24 C23 121.1(2) . . 3_666 3_666 ?
C25 C34 C33 C32 -176.0(3) . . . . ?
C25 C34 C29 C30 174.3(3) . . . . ?
C25 C34 C29 C28 -5.7(3) . . . . ?
C25 C24 C23 C24 123.1(2) . . 3_666 3_666 ?
C25 C24 C23 C24 -119.9(2) . . . 3_666 ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C8 C17 C16 C15 -176.0(2) . . . . ?
C8 C17 C12 C13 176.9(2) . . . . ?
C8 C17 C12 C11 -1.3(3) . . . . ?
C34 C33 C32 C31 0.8(3) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
C34 C29 C28 C27 0.3(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C33 C32 C31 C30 -2.5(3) . . . . ?
C48 C47 C46 C45 0.6(3) . . . . ?
C24 C23 C24 C23 0.0(3) . . 3_666 3_666 ?
C24 C23 C24 C23 -0.0(2) . 3_666 3_666 . ?
C32 C31 C30 C29 0.7(3) . . . . ?
C16 C17 C12 C13 -3.5(3) . . . . ?
C16 C17 C12 C11 178.3(2) . . . . ?
C16 C15 C14 C13 -1.3(3) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
C17 C12 C11 C10 0.3(3) . . . . ?
C26 C27 C28 C29 3.4(3) . . . . ?
C10 C11 C12 C13 -177.9(3) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_1-form-iii-prime
_database_code_depnum_ccdc_archive 'CCDC 2346074'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Carleton University
Canada
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         ZnC30H30N2O6
_chemical_oxdiff_usercomment     'after 30 sec UV exposure 10 Watt'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9164(2)
_cell_length_b                   23.6249(8)
_cell_length_c                   20.5918(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.802(3)
_cell_angle_gamma                90
_cell_volume                     3849.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    292.7(3)
_cell_measurement_theta_max      23.5010
_cell_measurement_theta_min      2.0070
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0543
0 2 -1 0.0558
-2 0 1 0.2228
2 0 -1 0.2290
0 -1 -1 0.0917
0 1 1 0.0570
0 -2 -1 0.0678
0 2 1 0.0462

_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -2.0024 0.9986 -0.0013 0.0675 0.0157
-0.0002 2.0024 -0.9986 0.0013 -0.0675 -0.0157
-1.9999 0.0006 1.0050 -0.1808 0.0081 0.0136
1.9999 -0.0006 -1.0050 0.1808 -0.0081 -0.0136
-0.0004 -0.9997 -1.0007 0.0088 -0.0011 0.0449
0.0004 0.9997 1.0007 -0.0088 0.0011 -0.0449
-0.0005 -2.0004 -1.0014 0.0113 0.0210 0.0650
0.0005 2.0004 1.0014 -0.0113 -0.0210 -0.0650

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.7(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  66.00   0.50   25.00    --   20.00  54.00-120.00  192
  2  ω    -71.00  26.00   0.50   25.00    --   20.00  54.00  30.00  194
  3  ω     44.00 110.00   0.50   25.00    --   20.00  54.00  30.00  132
  4  ω    -73.00 -25.00   0.50   25.00    --   20.00  54.00 120.00   96
  5  ω      7.00  34.00   0.50   25.00    --   20.00  54.00 120.00   54
  6  ω     41.00  66.00   0.50   25.00    --   20.00  54.00 120.00   50
  7  ω    -35.00  82.00   0.50   25.00    --   20.00  54.00 -30.00  234
  8  ω      3.00  26.00   0.50   25.00    --   20.00  54.00 -90.00   46
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0871963000
_diffrn_orient_matrix_UB_12      -0.0025020000
_diffrn_orient_matrix_UB_13      -0.0063519000
_diffrn_orient_matrix_UB_21      0.0076029000
_diffrn_orient_matrix_UB_22      -0.0221214000
_diffrn_orient_matrix_UB_23      0.0232051000
_diffrn_orient_matrix_UB_31      -0.0191921000
_diffrn_orient_matrix_UB_32      -0.0201539000
_diffrn_orient_matrix_UB_33      -0.0246842000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5348
_reflns_number_total             7862
_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       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7862
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.006
_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)+(0.0497P)²+1.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5A-C4A = C4A-C3A = C3A-C2A = C2A-C1A
 1.39 with sigma of 0.01
 C5A-C3A \\sim C4A-C2A \\sim C3A-C1A \\sim C1A-C5A
 with sigma of 0.02
 C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C9A-C8A \\sim C8A-C17A \\sim
C17A-C12A \\sim C15A-C14A
 \\sim C16A-C15A \\sim C17A-C16A
 with sigma of 0.02
 C16A-C15A \\sim C17A-C16A \\sim C15A-C14A \\sim C17A-C12A
 with sigma of 0.02
 C15A-C12A \\sim C17A-C14A
 with sigma of 0.02
 C17A-C10A \\sim C8A-C11A \\sim C12A-C9A
 with sigma of 0.02
 N1-C5 \\sim N1-C1
 with sigma of 0.02
 C13-C12 \\sim C14-C13
 with sigma of 0.02
 N1A-C1A \\sim N1A-C5A
 with sigma of 0.02
 C14A-C13 \\sim C13-C12A
 with sigma of 0.02
2. Restrained planarity
 N1A, C1A, C2A, C3A, C4A, C5A
 with sigma of 0.1
 C9A, C10A, C11A, C12A, C14A, C15A, C16A, C17A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim
C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C14A \\sim C15A \\sim C16A
\\sim C17A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=1-FVAR(1)
 Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C6A(H6AA), C7A(H7A)
6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C47(H47), C48(H48), C45(H45), C44(H44), C37(H37), C38(H38),
 C40(H40), C1(H1), C1A(H1A), C2(H2), C2A(H2A), C4(H4), C4A(H4A), C5(H5),
 C5A(H5A), C6(H6A), C7(H7), C9(H9), C9A(H9A), C10(H10), C10A(H10A), C11(H11),
 C11A(H11A), C13(H13), C13(H13A), C14(H14), C14A(H14A), C15(H15), C15A(H15A),
 C16(H16), C16A(H16A), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_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 0.31041(4) 0.38098(2) 0.79635(2) 0.03732(12) Uani 1 1 d . . . . .
O3 O -0.3111(3) 0.12120(12) 0.67491(18) 0.0907(9) Uani 1 1 d . . . . .
H3 H -0.271975 0.091144 0.662309 0.136 Uiso 1 1 calc R U . . .
O1 O 0.1446(3) 0.32607(9) 0.76636(10) 0.0507(6) Uani 1 1 d . . . . .
O5 O 0.2894(3) 0.51096(10) 0.87215(11) 0.0520(6) Uani 1 1 d . . . . .
O4 O 0.1645(3) 0.42864(9) 0.84683(10) 0.0509(6) Uani 1 1 d . . . . .
O6 O -0.4631(3) 0.55959(10) 0.95390(11) 0.0536(6) Uani 1 1 d . . . . .
H6 H -0.541302 0.542418 0.935757 0.080 Uiso 1 1 calc R U . . .
O2 O 0.3518(3) 0.27407(9) 0.72588(11) 0.0552(6) Uani 1 1 d . . . . .
N1 N 0.4158(11) 0.4246(4) 0.7207(5) 0.0374(16) Uani 0.742(8) 1 d D . P A 1
N1A N 0.444(3) 0.4192(11) 0.7277(14) 0.029(5) Uiso 0.258(8) 1 d D U P A 2
N2 N 0.5021(3) 0.35413(10) 0.85633(11) 0.0395(6) Uani 1 1 d . . . . .
C36 C 0.0685(4) 0.23883(13) 0.71777(13) 0.0387(7) Uani 1 1 d . . . . .
C35 C 0.2001(4) 0.28187(13) 0.73671(14) 0.0425(7) Uani 1 1 d . . . . .
C42 C 0.1650(4) 0.47862(14) 0.87010(13) 0.0377(7) Uani 1 1 d . . . . .
C46 C -0.3130(4) 0.53879(12) 0.93348(13) 0.0355(7) Uani 1 1 d . . . . .
C41 C 0.1108(4) 0.18402(13) 0.70054(14) 0.0468(8) Uani 1 1 d . . . . .
H41 H 0.224167 0.173903 0.698978 0.056 Uiso 1 1 calc R U . . .
C47 C -0.1654(4) 0.56298(12) 0.95819(14) 0.0380(7) Uani 1 1 d . . . . .
H47 H -0.170027 0.592269 0.988258 0.046 Uiso 1 1 calc R U . . .
C48 C -0.0111(4) 0.54347(12) 0.93804(14) 0.0374(7) Uani 1 1 d . . . . .
H48 H 0.087905 0.560092 0.954413 0.045 Uiso 1 1 calc R U . . .
C45 C -0.3051(4) 0.49506(12) 0.88889(14) 0.0404(7) Uani 1 1 d . . . . .
H45 H -0.404251 0.479327 0.871521 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1507(4) 0.47473(12) 0.87013(14) 0.0394(7) Uani 1 1 d . . . . .
H44 H -0.146747 0.444322 0.841531 0.047 Uiso 1 1 calc R U . . .
C37 C -0.1028(4) 0.25265(14) 0.71795(14) 0.0464(8) Uani 1 1 d . . . . .
H37 H -0.134272 0.289429 0.728229 0.056 Uiso 1 1 calc R U . . .
C39 C -0.1826(5) 0.15860(15) 0.68739(16) 0.0562(9) Uani 1 1 d . . . . .
C38 C -0.2271(5) 0.21316(16) 0.70326(16) 0.0570(9) Uani 1 1 d . . . . .
H38 H -0.340504 0.223386 0.704082 0.068 Uiso 1 1 calc R U . . .
C40 C -0.0121(5) 0.14412(14) 0.68562(15) 0.0543(9) Uani 1 1 d . . . . .
H40 H 0.019076 0.107536 0.674384 0.065 Uiso 1 1 calc R U . . .
C1 C 0.4453(13) 0.4792(4) 0.7271(3) 0.044(4) Uani 0.742(8) 1 d D . P A 1
H1 H 0.411379 0.497223 0.764670 0.053 Uiso 0.742(8) 1 calc R U P A 1
C1A C 0.447(4) 0.4794(11) 0.7266(10) 0.051(14) Uiso 0.258(8) 1 d D U P A 2
H1A H 0.423706 0.499160 0.764337 0.061 Uiso 0.258(8) 1 calc R U P A 2
C2 C 0.5244(12) 0.5112(3) 0.6805(3) 0.0482(19) Uani 0.742(8) 1 d . . P A 1
H2 H 0.541364 0.549722 0.687190 0.058 Uiso 0.742(8) 1 calc R U P A 1
C2A C 0.483(3) 0.5095(8) 0.6707(9) 0.041(6) Uiso 0.258(8) 1 d D U P A 2
H2A H 0.483339 0.548883 0.671489 0.049 Uiso 0.258(8) 1 calc R U P A 2
C3 C 0.5788(8) 0.4859(2) 0.6236(3) 0.0435(13) Uani 0.742(8) 1 d . . P A 1
C3A C 0.5174(19) 0.4809(6) 0.6135(7) 0.029(4) Uiso 0.258(8) 1 d D U P A 2
C4 C 0.5494(13) 0.4284(3) 0.6185(4) 0.047(2) Uani 0.742(8) 1 d . . P A 1
H4 H 0.584336 0.408868 0.582080 0.056 Uiso 0.742(8) 1 calc R U P A 1
C4A C 0.515(4) 0.4220(6) 0.6126(10) 0.036(6) Uiso 0.258(8) 1 d D U P A 2
H4A H 0.538508 0.402811 0.574474 0.044 Uiso 0.258(8) 1 calc R U P A 2
C5 C 0.468(2) 0.3997(4) 0.6671(5) 0.048(3) Uani 0.742(8) 1 d D . P A 1
H5 H 0.449453 0.361020 0.662081 0.057 Uiso 0.742(8) 1 calc R U P A 1
C5A C 0.478(5) 0.3917(9) 0.6682(11) 0.029(6) Uiso 0.258(8) 1 d D U P A 2
H5A H 0.476585 0.352382 0.666512 0.035 Uiso 0.258(8) 1 calc R U P A 2
C6 C 0.6598(7) 0.5210(2) 0.5750(2) 0.0538(16) Uani 0.742(8) 1 d . . P A 1
H6A H 0.659769 0.559705 0.582912 0.065 Uiso 0.742(8) 1 calc R U P A 1
C6A C 0.5210(18) 0.5152(5) 0.5510(5) 0.039(4) Uani 0.258(8) 1 d . U P A 2
H6AA H 0.538664 0.555467 0.560260 0.046 Uiso 0.258(8) 1 calc R U P A 2
C7 C 0.7325(7) 0.5049(2) 0.5216(2) 0.0458(14) Uani 0.742(8) 1 d . . P A 1
H7 H 0.730518 0.466467 0.511808 0.055 Uiso 0.742(8) 1 calc R U P A 1
C7A C 0.641(2) 0.4942(6) 0.4972(6) 0.035(4) Uani 0.258(8) 1 d . U P A 2
H7A H 0.691846 0.457773 0.509400 0.042 Uiso 0.258(8) 1 calc R U P A 2
C8 C 0.8169(11) 0.5427(4) 0.4759(4) 0.0459(18) Uani 0.742(8) 1 d . . P A 1
C8A C 0.776(3) 0.5347(9) 0.4713(12) 0.035(6) Uiso 0.258(8) 1 d D U P A 2
C43 C -0.0016(3) 0.49909(11) 0.89339(13) 0.0299(6) Uani 1 1 d . . . . .
C9 C 0.8383(12) 0.5982(3) 0.4885(4) 0.060(2) Uani 0.742(8) 1 d . . P A 1
H9 H 0.795605 0.612892 0.526479 0.072 Uiso 0.742(8) 1 calc R U P A 1
C9A C 0.789(3) 0.5944(9) 0.4902(12) 0.046(6) Uiso 0.258(8) 1 d D U P A 2
H9A H 0.745036 0.605919 0.529417 0.055 Uiso 0.258(8) 1 calc R U P A 2
C10 C 0.9205(12) 0.6338(3) 0.4476(4) 0.070(2) Uani 0.742(8) 1 d . . P A 1
H10 H 0.933958 0.671691 0.458894 0.084 Uiso 0.742(8) 1 calc R U P A 1
C10A C 0.870(3) 0.6371(11) 0.4483(11) 0.058(7) Uiso 0.258(8) 1 d D U P A 2
H10A H 0.871861 0.675239 0.459526 0.070 Uiso 0.258(8) 1 calc R U P A 2
C11 C 0.9805(15) 0.6156(4) 0.3930(5) 0.068(3) Uani 0.742(8) 1 d . . P A 1
H11 H 1.034397 0.640620 0.365584 0.082 Uiso 0.742(8) 1 calc R U P A 1
C11A C 0.949(4) 0.6172(12) 0.3881(13) 0.067(9) Uiso 0.258(8) 1 d D U P A 2
H11A H 0.998056 0.643540 0.360933 0.080 Uiso 0.258(8) 1 calc R U P A 2
C12 C 0.964(2) 0.5595(5) 0.3758(6) 0.053(3) Uani 0.742(8) 1 d D . P A 1
C12A C 0.952(6) 0.5567(11) 0.3701(16) 0.039(7) Uiso 0.258(8) 1 d D U P A 2
C13 C 1.0267(5) 0.53822(18) 0.31537(18) 0.0705(11) Uani 1 1 d D . . . .
H13 H 1.068832 0.563308 0.285066 0.085 Uiso 0.742(8) 1 calc R U P A 1
H13A H 1.090268 0.563638 0.291781 0.085 Uiso 0.258(8) 1 calc R U P A 2
C14 C 1.0244(19) 0.4810(6) 0.3022(6) 0.089(4) Uani 0.742(8) 1 d D . P A 1
H14 H 1.075347 0.467051 0.265372 0.106 Uiso 0.742(8) 1 calc R U P A 1
C14A C 1.012(4) 0.4854(9) 0.2944(13) 0.032(5) Uiso 0.258(8) 1 d D U P A 2
H14A H 1.046449 0.475892 0.253004 0.039 Uiso 0.258(8) 1 calc R U P A 2
C15 C 0.9481(18) 0.4454(5) 0.3430(6) 0.080(4) Uani 0.742(8) 1 d . . P A 1
H15 H 0.944206 0.406846 0.333979 0.095 Uiso 0.742(8) 1 calc R U P A 1
C15A C 0.942(3) 0.4412(10) 0.3373(12) 0.032(6) Uiso 0.258(8) 1 d D U P A 2
H15A H 0.942869 0.403659 0.323683 0.038 Uiso 0.258(8) 1 calc R U P A 2
C16 C 0.8781(14) 0.4655(4) 0.3963(5) 0.060(3) Uani 0.742(8) 1 d . . P A 1
H16 H 0.819204 0.439851 0.421304 0.072 Uiso 0.742(8) 1 calc R U P A 1
C16A C 0.869(3) 0.4547(10) 0.4010(12) 0.022(4) Uiso 0.258(8) 1 d D U P A 2
H16A H 0.831400 0.427798 0.430045 0.027 Uiso 0.258(8) 1 calc R U P A 2
C17 C 0.8848(15) 0.5210(4) 0.4179(5) 0.046(3) Uani 0.742(8) 1 d . . P A 1
C17A C 0.865(4) 0.5163(9) 0.4124(12) 0.023(5) Uiso 0.258(8) 1 d D U P A 2
C18 C 0.5199(4) 0.36623(12) 0.92002(14) 0.0417(8) Uani 1 1 d . . . . .
H18 H 0.434362 0.386407 0.939550 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6579(4) 0.35028(13) 0.95757(14) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.662056 0.359015 1.001629 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7920(4) 0.32120(13) 0.93076(14) 0.0427(7) Uani 1 1 d . . . . .
C21 C 0.7708(4) 0.30867(17) 0.86485(16) 0.0646(11) Uani 1 1 d . . . . .
H21 H 0.855282 0.289042 0.843997 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6288(4) 0.32456(16) 0.83027(16) 0.0619(10) Uani 1 1 d . . . . .
H22 H 0.618990 0.314511 0.786650 0.074 Uiso 1 1 calc R U . . .
C23 C 0.9419(4) 0.30374(13) 0.96883(15) 0.0478(8) Uani 1 1 d . . . . .
H23 H 0.938149 0.306174 1.013837 0.057 Uiso 1 1 calc R U . . .
C24 C 1.0834(4) 0.28463(14) 0.94351(15) 0.0475(8) Uani 1 1 d . . . . .
H24 H 1.084406 0.283212 0.898385 0.057 Uiso 1 1 calc R U . . .
C25 C 1.2381(4) 0.26550(13) 0.97792(15) 0.0441(8) Uani 1 1 d . . . . .
C26 C 1.2759(4) 0.28101(16) 1.04128(15) 0.0566(9) Uani 1 1 d . . . . .
H26 H 1.200929 0.304097 1.062916 0.068 Uiso 1 1 calc R U . . .
C27 C 1.4236(5) 0.26300(16) 1.07384(17) 0.0640(10) Uani 1 1 d . . . . .
H27 H 1.444535 0.273928 1.116735 0.077 Uiso 1 1 calc R U . . .
C28 C 1.5360(5) 0.23014(16) 1.04414(17) 0.0610(10) Uani 1 1 d . . . . .
H28 H 1.633903 0.218759 1.066614 0.073 Uiso 1 1 calc R U . . .
C29 C 1.5069(4) 0.21251(14) 0.97864(17) 0.0503(8) Uani 1 1 d . . . . .
C30 C 1.6257(5) 0.17900(15) 0.9463(2) 0.0681(11) Uani 1 1 d . . . . .
H30 H 1.724456 0.167574 0.968181 0.082 Uiso 1 1 calc R U . . .
C31 C 1.5967(6) 0.16321(16) 0.8831(2) 0.0777(12) Uani 1 1 d . . . . .
H31 H 1.676608 0.141664 0.861996 0.093 Uiso 1 1 calc R U . . .
C32 C 1.4484(5) 0.17919(16) 0.85014(18) 0.0708(11) Uani 1 1 d . . . . .
H32 H 1.429839 0.168088 0.807174 0.085 Uiso 1 1 calc R U . . .
C33 C 1.3297(5) 0.21096(14) 0.88002(16) 0.0566(9) Uani 1 1 d . . . . .
H33 H 1.230140 0.220500 0.857469 0.068 Uiso 1 1 calc R U . . .
C34 C 1.3561(4) 0.22962(13) 0.94492(15) 0.0440(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.933(2) . ?
Zn1 O4 1.938(2) . ?
Zn1 N1 2.066(10) . ?
Zn1 N1A 2.00(3) . ?
Zn1 N2 2.028(2) . ?
O3 H3 0.8200 . ?
O3 C39 1.366(4) . ?
O1 C35 1.293(3) . ?
O5 C42 1.246(3) . ?
O4 C42 1.274(3) . ?
O6 H6 0.8200 . ?
O6 C46 1.364(3) . ?
O2 C35 1.242(3) . ?
N1 C1 1.316(8) . ?
N1 C5 1.329(9) . ?
N1A C1A 1.42(2) . ?
N1A C5A 1.42(2) . ?
N2 C18 1.345(4) . ?
N2 C22 1.347(4) . ?
C36 C35 1.498(4) . ?
C36 C41 1.386(4) . ?
C36 C37 1.395(4) . ?
C42 C43 1.497(4) . ?
C46 C47 1.383(4) . ?
C46 C45 1.385(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.382(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(4) . ?
C48 H48 0.9300 . ?
C48 C43 1.398(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.379(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C39 C38 1.378(5) . ?
C39 C40 1.395(5) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.386(7) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.390(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.394(10) . ?
C3 C4 1.382(7) . ?
C3 C6 1.463(6) . ?
C3A C4A 1.391(10) . ?
C3A C6A 1.521(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.390(10) . ?
C5 H5 0.9300 . ?
C5A H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C7 1.313(6) . ?
C6A H6AA 0.9800 . ?
C6A C7A 1.61(2) 3_666 ?
C6A C7A 1.563(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.474(9) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.54(2) . ?
C8 C9 1.345(9) . ?
C8 C17 1.420(8) . ?
C8A C9A 1.467(16) . ?
C8A C17A 1.486(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.487(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.308(9) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.480(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(9) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.476(17) . ?
C12 C13 1.443(11) . ?
C12 C17 1.417(9) . ?
C12A C13 1.36(2) . ?
C12A C17A 1.478(17) . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C13 C14 1.380(12) . ?
C13 C14A 1.32(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.344(11) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.488(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.333(10) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.481(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(9) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.473(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(4) . ?
C20 C21 1.394(4) . ?
C20 C23 1.461(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.329(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.467(4) . ?
C25 C26 1.379(4) . ?
C25 C34 1.447(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.423(5) . ?
C29 C30 1.412(5) . ?
C29 C34 1.421(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.417(4) . ?

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 98.70(9) . . ?
O1 Zn1 N1 112.4(3) . . ?
O1 Zn1 N1A 116.4(7) . . ?
O1 Zn1 N2 118.18(10) . . ?
O4 Zn1 N1 112.1(2) . . ?
O4 Zn1 N1A 116.9(7) . . ?
O4 Zn1 N2 107.58(9) . . ?
N1A Zn1 N2 99.8(7) . . ?
N2 Zn1 N1 107.6(2) . . ?
C39 O3 H3 109.5 . . ?
C35 O1 Zn1 117.1(2) . . ?
C42 O4 Zn1 138.2(2) . . ?
C46 O6 H6 109.5 . . ?
C1 N1 Zn1 119.2(6) . . ?
C1 N1 C5 117.3(9) . . ?
C5 N1 Zn1 123.2(7) . . ?
C1A N1A Zn1 118.1(17) . . ?
C5A N1A Zn1 121.5(18) . . ?
C5A N1A C1A 116(2) . . ?
C18 N2 Zn1 125.5(2) . . ?
C18 N2 C22 116.2(3) . . ?
C22 N2 Zn1 118.1(2) . . ?
C41 C36 C35 121.9(3) . . ?
C41 C36 C37 117.5(3) . . ?
C37 C36 C35 120.5(3) . . ?
O1 C35 C36 115.3(3) . . ?
O2 C35 O1 123.3(3) . . ?
O2 C35 C36 121.4(3) . . ?
O5 C42 O4 125.0(3) . . ?
O5 C42 C43 119.6(3) . . ?
O4 C42 C43 115.3(3) . . ?
O6 C46 C47 118.1(3) . . ?
O6 C46 C45 122.1(3) . . ?
C47 C46 C45 119.8(3) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C43 120.9(3) . . ?
C43 C48 H48 119.5 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
O3 C39 C38 117.1(3) . . ?
O3 C39 C40 123.5(3) . . ?
C38 C39 C40 119.4(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C2 C1 H1 118.4 . . ?
N1A C1A H1A 119.0 . . ?
C2A C1A N1A 122.0(16) . . ?
C2A C1A H1A 119.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.1(12) . . ?
C3A C2A H2A 119.9 . . ?
C2 C3 C6 119.1(5) . . ?
C4 C3 C2 115.4(5) . . ?
C4 C3 C6 125.5(5) . . ?
C2A C3A C6A 117.7(12) . . ?
C4A C3A C2A 119.6(9) . . ?
C4A C3A C6A 121.5(12) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.5(12) . . ?
C5A C4A H4A 119.8 . . ?
N1 C5 C4 123.1(8) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N1A C5A H5A 119.1 . . ?
C4A C5A N1A 121.8(16) . . ?
C4A C5A H5A 119.1 . . ?
C3 C6 H6A 115.7 . . ?
C7 C6 C3 128.6(5) . . ?
C7 C6 H6A 115.7 . . ?
C3A C6A H6AA 111.1 . . ?
C3A C6A C7A 114.3(10) . 3_666 ?
C3A C6A C7A 117.3(11) . . ?
C7A C6A H6AA 111.1 . . ?
C7A C6A H6AA 111.1 3_666 . ?
C7A C6A C7A 90.6(9) . 3_666 ?
C6 C7 H7 117.3 . . ?
C6 C7 C8 125.4(5) . . ?
C8 C7 H7 117.3 . . ?
C6A C7A H7A 110.4 3_666 . ?
C6A C7A H7A 110.4 . . ?
C8A C7A C6A 119.5(12) . . ?
C8A C7A H7A 110.4 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 C17 117.7(8) . . ?
C17 C8 C7 120.6(7) . . ?
C9A C8A C7A 123.2(16) . . ?
C9A C8A C17A 117.9(18) . . ?
C17A C8A C7A 116.8(16) . . ?
C48 C43 C42 121.2(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 C48 118.4(2) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(7) . . ?
C10 C9 H9 118.7 . . ?
C8A C9A H9A 119.1 . . ?
C8A C9A C10A 121.7(19) . . ?
C10A C9A H9A 119.1 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(8) . . ?
C11 C10 H10 119.4 . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A C9A 118.1(19) . . ?
C11A C10A H10A 120.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(8) . . ?
C12 C11 H11 119.8 . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A C10A 122(2) . . ?
C12A C11A H11A 119.1 . . ?
C11 C12 C13 121.7(8) . . ?
C11 C12 C17 119.9(9) . . ?
C17 C12 C13 118.4(9) . . ?
C11A C12A C17A 117.8(19) . . ?
C13 C12A C11A 122.0(19) . . ?
C13 C12A C17A 120.1(18) . . ?
C12 C13 H13 119.7 . . ?
C12A C13 H13A 118.7 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.7 . . ?
C14A C13 C12A 123(2) . . ?
C14A C13 H13A 118.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
C13 C14A H14A 120.1 . . ?
C13 C14A C15A 119.9(19) . . ?
C15A C14A H14A 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(11) . . ?
C16 C15 H15 120.0 . . ?
C14A C15A H15A 118.8 . . ?
C16A C15A C14A 122(2) . . ?
C16A C15A H15A 118.8 . . ?
C15 C16 H16 117.0 . . ?
C15 C16 C17 126.1(10) . . ?
C17 C16 H16 117.0 . . ?
C15A C16A H16A 124.3 . . ?
C17A C16A C15A 111(2) . . ?
C17A C16A H16A 124.3 . . ?
C12 C17 C8 118.1(9) . . ?
C16 C17 C8 126.9(9) . . ?
C16 C17 C12 115.0(9) . . ?
C12A C17A C8A 122.2(18) . . ?
C16A C17A C8A 115.7(19) . . ?
C16A C17A C12A 122.1(19) . . ?
N2 C18 H18 118.4 . . ?
N2 C18 C19 123.3(3) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 114.9(3) . . ?
C19 C20 C23 122.9(3) . . ?
C21 C20 C23 122.2(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
N2 C22 C21 123.1(3) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C20 C23 H23 117.8 . . ?
C24 C23 C20 124.4(3) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 116.0 . . ?
C23 C24 C25 128.0(3) . . ?
C25 C24 H24 116.0 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 C34 118.4(3) . . ?
C34 C25 C24 119.7(3) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 C34 119.4(3) . . ?
C34 C29 C28 119.2(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C25 118.8(3) . . ?
C33 C34 C25 123.2(3) . . ?
C33 C34 C29 118.0(3) . . ?

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 C35 O2 -1.4(4) . . . . ?
Zn1 O1 C35 C36 176.57(18) . . . . ?
Zn1 O4 C42 O5 -10.6(5) . . . . ?
Zn1 O4 C42 C43 166.5(2) . . . . ?
Zn1 N1 C1 C2 176.2(7) . . . . ?
Zn1 N1 C5 C4 -175.4(10) . . . . ?
Zn1 N1A C1A C2A -157.4(18) . . . . ?
Zn1 N1A C5A C4A 157(3) . . . . ?
Zn1 N2 C18 C19 -175.4(2) . . . . ?
Zn1 N2 C22 C21 174.2(3) . . . . ?
O3 C39 C38 C37 178.4(3) . . . . ?
O3 C39 C40 C41 -178.3(3) . . . . ?
O5 C42 C43 C48 -23.8(4) . . . . ?
O5 C42 C43 C44 155.2(3) . . . . ?
O4 C42 C43 C48 158.9(3) . . . . ?
O4 C42 C43 C44 -22.1(4) . . . . ?
O6 C46 C47 C48 -179.2(3) . . . . ?
O6 C46 C45 C44 -179.1(3) . . . . ?
N1 C1 C2 C3 -0.6(11) . . . . ?
N1A C1A C2A C3A -0.1(18) . . . . ?
N2 C18 C19 C20 1.6(5) . . . . ?
C36 C41 C40 C39 0.3(5) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C35 C36 C41 C40 177.4(3) . . . . ?
C35 C36 C37 C38 -177.3(3) . . . . ?
C46 C47 C48 C43 -0.7(4) . . . . ?
C46 C45 C44 C43 -2.6(5) . . . . ?
C41 C36 C35 O1 -163.9(3) . . . . ?
C41 C36 C35 O2 14.1(4) . . . . ?
C41 C36 C37 C38 1.7(4) . . . . ?
C47 C46 C45 C44 1.4(5) . . . . ?
C47 C48 C43 C42 178.5(3) . . . . ?
C47 C48 C43 C44 -0.5(4) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C45 C44 C43 C42 -176.9(3) . . . . ?
C45 C44 C43 C48 2.2(4) . . . . ?
C37 C36 C35 O1 15.1(4) . . . . ?
C37 C36 C35 O2 -166.9(3) . . . . ?
C37 C36 C41 C40 -1.6(4) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C40 C39 C38 C37 -0.8(5) . . . . ?
C1 N1 C5 C4 -0.7(17) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C1 C2 C3 C6 179.1(6) . . . . ?
C1A N1A C5A C4A 1(4) . . . . ?
C1A C2A C3A C4A 0(3) . . . . ?
C1A C2A C3A C6A 168.0(15) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
C2 C3 C6 C7 173.4(6) . . . . ?
C2A C3A C4A C5A 0(4) . . . . ?
C2A C3A C6A C7A 149.9(15) . . . . ?
C2A C3A C6A C7A -105.9(16) . . . 3_666 ?
C3 C4 C5 N1 -0.5(19) . . . . ?
C3 C6 C7 C8 -177.8(6) . . . . ?
C3A C4A C5A N1A -1(5) . . . . ?
C3A C6A C7A C6A 117.9(13) . . . 3_666 ?
C3A C6A C7A C8A -123.5(16) . . . . ?
C4 C3 C6 C7 -6.9(10) . . . . ?
C4A C3A C6A C7A -43(2) . . . . ?
C4A C3A C6A C7A 61.6(19) . . . 3_666 ?
C5 N1 C1 C2 1.2(11) . . . . ?
C5A N1A C1A C2A 0(2) . . . . ?
C6 C3 C4 C5 -178.6(9) . . . . ?
C6 C7 C8 C9 5.5(11) . . . . ?
C6 C7 C8 C17 -177.1(8) . . . . ?
C6A C3A C4A C5A -167(2) . . . . ?
C6A C7A C8A C9A -6(3) . . . . ?
C6A C7A C8A C9A 98(2) 3_666 . . . ?
C6A C7A C8A C17A -169(2) . . . . ?
C6A C7A C8A C17A -65(3) 3_666 . . . ?
C7 C8 C9 C10 178.1(7) . . . . ?
C7 C8 C17 C12 179.9(11) . . . . ?
C7 C8 C17 C16 1.9(17) . . . . ?
C7A C6A C7A C6A 0.000(1) 3_666 . . 3_666 ?
C7A C6A C7A C8A 118.6(17) 3_666 . . . ?
C7A C8A C9A C10A -156.0(19) . . . . ?
C7A C8A C17A C12A 159(3) . . . . ?
C7A C8A C17A C16A -24(4) . . . . ?
C8 C9 C10 C11 1.2(12) . . . . ?
C8A C9A C10A C11A -3.8(19) . . . . ?
C9 C8 C17 C12 -2.6(17) . . . . ?
C9 C8 C17 C16 179.4(11) . . . . ?
C9 C10 C11 C12 -1.0(14) . . . . ?
C9A C8A C17A C12A -5(5) . . . . ?
C9A C8A C17A C16A 171(2) . . . . ?
C9A C10A C11A C12A -2(2) . . . . ?
C10 C11 C12 C13 179.0(12) . . . . ?
C10 C11 C12 C17 -1(2) . . . . ?
C10A C11A C12A C13 -179(3) . . . . ?
C10A C11A C12A C17A 3(4) . . . . ?
C11 C12 C13 C14 173.4(13) . . . . ?
C11 C12 C17 C8 3(2) . . . . ?
C11 C12 C17 C16 -178.9(13) . . . . ?
C11A C12A C13 C14A -171(3) . . . . ?
C11A C12A C17A C8A 0(5) . . . . ?
C11A C12A C17A C16A -176(3) . . . . ?
C12 C13 C14 C15 6.7(19) . . . . ?
C12A C13 C14A C15A -12(4) . . . . ?
C13 C12 C17 C8 -177.2(11) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C13 C12A C17A C8A -178(3) . . . . ?
C13 C12A C17A C16A 6(6) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 C14A C15A C16A 6(4) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C14A C15A C16A C17A 5(4) . . . . ?
C15 C16 C17 C8 -177.3(13) . . . . ?
C15 C16 C17 C12 5(2) . . . . ?
C15A C16A C17A C8A 173(2) . . . . ?
C15A C16A C17A C12A -10(4) . . . . ?
C17 C8 C9 C10 0.7(14) . . . . ?
C17 C12 C13 C14 -7(2) . . . . ?
C17A C8A C9A C10A 7(4) . . . . ?
C17A C12A C13 C14A 6(5) . . . . ?
C18 N2 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 -1.9(5) . . . . ?
C18 C19 C20 C23 179.6(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C19 C20 C23 C24 -168.2(3) . . . . ?
C20 C21 C22 N2 1.5(6) . . . . ?
C20 C23 C24 C25 -179.0(3) . . . . ?
C21 C20 C23 C24 13.4(5) . . . . ?
C22 N2 C18 C19 0.4(5) . . . . ?
C23 C20 C21 C22 179.0(4) . . . . ?
C23 C24 C25 C26 -20.5(5) . . . . ?
C23 C24 C25 C34 159.9(3) . . . . ?
C24 C25 C26 C27 -179.7(3) . . . . ?
C24 C25 C34 C29 178.7(3) . . . . ?
C24 C25 C34 C33 -0.7(5) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C25 C34 C29 -0.9(4) . . . . ?
C26 C25 C34 C33 179.7(3) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
C27 C28 C29 C34 -0.7(5) . . . . ?
C28 C29 C30 C31 -179.0(4) . . . . ?
C28 C29 C34 C25 1.3(5) . . . . ?
C28 C29 C34 C33 -179.3(3) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C29 C34 C25 -178.0(3) . . . . ?
C30 C29 C34 C33 1.4(5) . . . . ?
C30 C31 C32 C33 0.2(6) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C33 C34 C25 177.1(3) . . . . ?
C32 C33 C34 C29 -2.3(5) . . . . ?
C34 C25 C26 C27 -0.1(5) . . . . ?
C34 C29 C30 C31 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_1-form-iii
_database_code_depnum_ccdc_archive 'CCDC 2346073'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Carleton University
Canada
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         ZnC30H30N2O6
_chemical_oxdiff_usercomment     'VPT-i-25 take 2'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.8927(3)
_cell_length_b                   23.5873(7)
_cell_length_c                   20.5265(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.988(3)
_cell_angle_gamma                90
_cell_volume                     3819.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8433
_cell_measurement_temperature    293.1(5)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0675
0 -1 1 0.0592
0 -1 -1 0.0668
0 1 1 0.0845
1 -2 2 0.2009
2 -2 1 0.2281
-2 2 -1 0.2088
2 1 -1 0.2363
-2 -1 1 0.2207
0 -1 0 0.0778
0 1 0 0.0848

_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0037 0.9823 -1.0215 -0.0000 0.0425 0.0177
0.0037 -0.9823 1.0215 0.0000 -0.0425 -0.0177
-0.0334 -1.0150 -0.9972 -0.0085 -0.0108 0.0441
0.0334 1.0150 0.9972 0.0085 0.0108 -0.0441
1.0165 -2.1139 1.9669 -0.0884 -0.0813 -0.0550
2.0069 -2.2797 0.8814 -0.1812 -0.0616 -0.0436
-2.0069 2.2797 -0.8814 0.1812 0.0616 0.0436
2.0142 0.6835 -1.1738 -0.1771 0.0502 -0.0214
-2.0142 -0.6835 1.1738 0.1771 -0.0502 0.0214
-0.0148 -0.9986 0.0121 -0.0042 -0.0267 0.0132
0.0148 0.9986 -0.0121 0.0042 0.0267 -0.0132

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 107.00   0.50   25.00    --   20.00  54.00-150.00   56
  2  ω    -58.00 109.00   0.50   25.00    --   20.00  54.00   0.00  334
  3  ω    -74.00  63.00   0.50   25.00    --   20.00  54.00  90.00  274
  4  ω    -18.00   7.00   0.50   25.00    --   20.00  54.00 -90.00   50
  5  ω     49.00  95.00   0.50   25.00    --   20.00  54.00 -90.00   92
  6  ω    -58.00 -33.00   0.50   25.00    --   20.00  54.00-180.00   50
  7  ω     -4.00  23.00   0.50   25.00    --   20.00  54.00-180.00   54
  8  ω     77.00 102.00   0.50   25.00    --   20.00  54.00-180.00   50
  9  ω    -63.00 -38.00   0.50   25.00    --   20.00  54.00-150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0864702000
_diffrn_orient_matrix_UB_12      0.0055911000
_diffrn_orient_matrix_UB_13      0.0057297000
_diffrn_orient_matrix_UB_21      0.0064793000
_diffrn_orient_matrix_UB_22      0.0264167000
_diffrn_orient_matrix_UB_23      -0.0162727000
_diffrn_orient_matrix_UB_31      -0.0236199000
_diffrn_orient_matrix_UB_32      -0.0132521000
_diffrn_orient_matrix_UB_33      -0.0299768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6127
_reflns_number_total             7780
_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       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.049
_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)+(0.0306P)²+1.8074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Zn1-N2 \\sim Zn1-N2A
 with sigma of 0.02
 N2-C18 \\sim N2A-C18A
 with sigma of 0.02
 N2-C22 \\sim N2A-C22A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C34-C25 \\sim C34A-C25A
 with sigma of 0.02
 C34-C29 \\sim C34A-C29A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 Zn1-C18 \\sim Zn1-C18A
 with sigma of 0.02
 Zn1-C22 \\sim Zn1-C22A
 with sigma of 0.02
 N2-C21 \\sim N2A-C21A
 with sigma of 0.02
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.02
 C34-C24 \\sim C34A-C24A
 with sigma of 0.02
 C34-C26 \\sim C34A-C26A
 with sigma of 0.02
 C34-C30 \\sim C34A-C30A
 with sigma of 0.02
 C34-C28 \\sim C34A-C28A
 with sigma of 0.02
 C18-C22 \\sim C18A-C22A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.02
 C21-C19 \\sim C21A-C19A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.02
 C33-C25 \\sim C33A-C25A
 with sigma of 0.02
 C33-C29 \\sim C33A-C29A
 with sigma of 0.02
 C33-C31 \\sim C33A-C31A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.02
 C25-C23 \\sim C25A-C23A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.02
 C32-C30 \\sim C32A-C30A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28A
 with sigma of 0.02
2. Restrained planarity
 N2A, C22A, C21A, C20A, C19A, C18A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(C19A)=
 Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=1-FVAR(1)
 Sof(N2)=Sof(C34)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(H21)=Sof(C33)=Sof(H33)=
 Sof(C22)=Sof(H22)=Sof(C25)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C29)=Sof(C32)=
 Sof(H32)=Sof(C24)=Sof(H24)=Sof(C26)=Sof(H26)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C23)=Sof(H23)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23A(H23A), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C4(H4), C38(H38), C41(H41), C48(H48), C5(H5), C40(H40), C44(H44),
 C6(H6A), C18(H18), C21(H21), C33(H33), C22(H22), C7(H7), C47(H47), C19(H19),
 C9(H9), C16(H16), C11(H11), C32(H32), C45(H45), C24(H24), C10(H10), C26(H26),
 C1(H1), C2(H2), C30(H30), C13(H13), C31(H31), C23(H23), C15(H15), C27(H27),
 C14(H14), C28(H28), C22A(H22A), C21A(H21A), C19A(H19A), C18A(H18A), C26A(H26A),
  C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_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 0.30852(3) 0.61887(2) 0.79572(2) 0.03415(9) Uani 1 1 d D . . . .
O2 O 0.1640(2) 0.57089(7) 0.84654(8) 0.0482(4) Uani 1 1 d . . . . .
O4 O 0.1416(2) 0.67366(7) 0.76622(8) 0.0470(4) Uani 1 1 d . . . . .
O1 O 0.2893(2) 0.48879(8) 0.87245(8) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.3488(2) 0.72531(8) 0.72530(9) 0.0525(5) Uani 1 1 d . . . . .
O3 O -0.4626(2) 0.44072(8) 0.95428(9) 0.0508(5) Uani 1 1 d . . . . .
H3 H -0.541166 0.456919 0.934847 0.076 Uiso 1 1 calc R U . . .
N1 N 0.5005(2) 0.64597(8) 0.85612(9) 0.0374(5) Uani 1 1 d . . . . .
N2 N 0.4249(11) 0.57642(18) 0.7231(3) 0.0383(15) Uani 0.863(6) 1 d D . P A 1
C36 C -0.0018(3) 0.50074(9) 0.89356(10) 0.0282(5) Uani 1 1 d . . . . .
C35 C 0.1641(3) 0.52115(10) 0.87001(10) 0.0350(5) Uani 1 1 d . . . . .
O6 O -0.3129(3) 0.87874(9) 0.67462(15) 0.0887(7) Uani 1 1 d . . . . .
H6 H -0.274104 0.908303 0.660340 0.133 Uiso 1 1 calc R U . . .
C37 C -0.0100(3) 0.45637(10) 0.93824(11) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.089400 0.439629 0.954486 0.042 Uiso 1 1 calc R U . . .
C39 C -0.3126(3) 0.46141(10) 0.93372(10) 0.0334(5) Uani 1 1 d . . . . .
C43 C 0.0652(3) 0.76063(10) 0.71738(10) 0.0365(5) Uani 1 1 d . . . . .
C4 C 0.6565(3) 0.64976(10) 0.95764(11) 0.0410(6) Uani 1 1 d . . . . .
H4 H 0.661178 0.640835 1.001799 0.049 Uiso 1 1 calc R U . . .
C38 C -0.1646(3) 0.43713(10) 0.95853(11) 0.0359(5) Uani 1 1 d . . . . .
H38 H -0.169246 0.407898 0.988821 0.043 Uiso 1 1 calc R U . . .
C42 C 0.1983(3) 0.71770(10) 0.73652(11) 0.0395(6) Uani 1 1 d . . . . .
C3 C 0.7891(3) 0.67895(10) 0.93065(11) 0.0399(6) Uani 1 1 d . . . . .
C41 C -0.1504(3) 0.52525(10) 0.87065(11) 0.0368(5) Uani 1 1 d . . . . .
H41 H -0.146131 0.555725 0.842010 0.044 Uiso 1 1 calc R U . . .
C48 C 0.1089(3) 0.81548(11) 0.70005(11) 0.0450(6) Uani 1 1 d . . . . .
H48 H 0.222631 0.825470 0.698475 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5181(3) 0.63391(10) 0.91951(11) 0.0395(6) Uani 1 1 d . . . . .
H5 H 0.432052 0.613709 0.938896 0.047 Uiso 1 1 calc R U . . .
C40 C -0.3051(3) 0.50541(10) 0.88941(12) 0.0395(6) Uani 1 1 d . . . . .
H40 H -0.404563 0.521565 0.872330 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8778(9) 0.4797(2) 0.4149(3) 0.0389(17) Uani 0.863(6) 1 d D U P A 1
C8 C 1.2361(3) 0.73452(11) 0.97770(11) 0.0417(6) Uani 1 1 d . . . . .
C44 C -0.1059(3) 0.74700(11) 0.71803(11) 0.0441(6) Uani 1 1 d . . . . .
H44 H -0.137631 0.710256 0.728624 0.053 Uiso 1 1 calc R U . . .
C17 C 1.3531(3) 0.77035(10) 0.94494(12) 0.0411(6) Uani 1 1 d . . . . .
C6 C 0.9400(3) 0.69651(11) 0.96891(12) 0.0454(6) Uani 1 1 d . . . . .
H6A H 0.936306 0.694504 1.014084 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4496(12) 0.52062(17) 0.7285(3) 0.0415(16) Uani 0.863(6) 1 d D . P A 1
H18 H 0.413702 0.502331 0.765733 0.050 Uiso 0.863(6) 1 calc R U P A 1
C21 C 0.5503(8) 0.57198(18) 0.6189(2) 0.0471(15) Uani 0.863(6) 1 d D . P A 1
H21 H 0.582877 0.591066 0.581670 0.056 Uiso 0.863(6) 1 calc R U P A 1
C33 C 0.8742(13) 0.5374(2) 0.3975(4) 0.056(3) Uani 0.863(6) 1 d D U P A 1
H33 H 0.824290 0.563400 0.425018 0.067 Uiso 0.863(6) 1 calc R U P A 1
C22 C 0.4748(10) 0.6012(2) 0.6679(2) 0.0453(18) Uani 0.863(6) 1 d D . P A 1
H22 H 0.457357 0.639979 0.662707 0.054 Uiso 0.863(6) 1 calc R U P A 1
C7 C 1.0807(3) 0.71495(11) 0.94358(12) 0.0456(6) Uani 1 1 d . . . . .
H7 H 1.081554 0.715663 0.898288 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8165(6) 0.45778(17) 0.47505(19) 0.0423(10) Uani 0.863(6) 1 d D U P A 1
C47 C -0.0150(4) 0.85555(11) 0.68505(12) 0.0508(7) Uani 1 1 d . . . . .
H47 H 0.016085 0.892138 0.673505 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5256(7) 0.48916(17) 0.6817(2) 0.0473(12) Uani 0.863(6) 1 d D . P A 1
H19 H 0.542118 0.450511 0.688264 0.057 Uiso 0.863(6) 1 calc R U P A 1
C12 C 1.5043(3) 0.78767(11) 0.97898(13) 0.0484(6) Uani 1 1 d . . . . .
C20 C 0.5783(5) 0.51417(15) 0.62451(17) 0.0419(9) Uani 0.863(6) 1 d D . P A 1
C9 C 1.2736(3) 0.71863(12) 1.04107(12) 0.0520(7) Uani 1 1 d . . . . .
H9 H 1.198248 0.695468 1.062558 0.062 Uiso 1 1 calc R U . . .
C16 C 1.3267(4) 0.78911(11) 0.87995(13) 0.0529(7) Uani 1 1 d . . . . .
H16 H 1.227157 0.779153 0.857181 0.063 Uiso 1 1 calc R U . . .
C11 C 1.5334(4) 0.76995(13) 1.04400(14) 0.0596(8) Uani 1 1 d . . . . .
H11 H 1.631311 0.781660 1.066640 0.072 Uiso 1 1 calc R U . . .
C29 C 0.9568(10) 0.4413(2) 0.3714(3) 0.0442(16) Uani 0.863(6) 1 d D U P A 1
C32 C 0.9420(15) 0.5562(3) 0.3412(4) 0.068(3) Uani 0.863(6) 1 d D U P A 1
H32 H 0.942003 0.594775 0.331813 0.082 Uiso 0.863(6) 1 calc R U P A 1
C45 C -0.2299(4) 0.78662(12) 0.70337(13) 0.0540(7) Uani 1 1 d . . . . .
H45 H -0.343767 0.776616 0.704331 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7324(4) 0.49515(13) 0.52190(14) 0.0427(8) Uani 0.863(6) 1 d D . P A 1
H24 H 0.729007 0.533624 0.512052 0.051 Uiso 0.863(6) 1 calc R U P A 1
C10 C 1.4223(4) 0.73647(14) 1.07391(14) 0.0621(8) Uani 1 1 d . . . . .
H10 H 1.444537 0.725105 1.116743 0.074 Uiso 1 1 calc R U . . .
C46 C -0.1841(4) 0.84125(12) 0.68723(13) 0.0551(7) Uani 1 1 d . . . . .
C26 C 0.8365(7) 0.40105(17) 0.4885(2) 0.0549(11) Uani 0.863(6) 1 d D U P A 1
H26 H 0.799887 0.386873 0.527869 0.066 Uiso 0.863(6) 1 calc R U P A 1
C1 C 0.6260(3) 0.67585(13) 0.83024(13) 0.0603(8) Uani 1 1 d . . . . .
H1 H 0.615443 0.686028 0.786516 0.072 Uiso 1 1 calc R U . . .
C2 C 0.7682(4) 0.69201(14) 0.86481(13) 0.0637(9) Uani 1 1 d . . . . .
H2 H 0.852385 0.712055 0.844127 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0186(9) 0.4624(2) 0.3123(3) 0.0531(16) Uani 0.863(6) 1 d D U P A 1
H30 H 1.065205 0.437298 0.282896 0.064 Uiso 0.863(6) 1 calc R U P A 1
C13 C 1.6212(4) 0.82140(13) 0.94600(16) 0.0650(8) Uani 1 1 d . . . . .
H13 H 1.720523 0.832912 0.967880 0.078 Uiso 1 1 calc R U . . .
C31 C 1.0113(15) 0.5179(3) 0.2976(4) 0.062(2) Uani 0.863(6) 1 d D U P A 1
H31 H 1.052536 0.530875 0.258418 0.074 Uiso 0.863(6) 1 calc R U P A 1
C23 C 0.6619(4) 0.47935(14) 0.57615(14) 0.0498(10) Uani 0.863(6) 1 d D . P A 1
H23 H 0.665761 0.440687 0.584980 0.060 Uiso 0.863(6) 1 calc R U P A 1
C15 C 1.4439(4) 0.82144(13) 0.85000(15) 0.0684(9) Uani 1 1 d . . . . .
H15 H 1.424232 0.832863 0.807031 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9111(7) 0.36393(18) 0.4442(3) 0.0638(15) Uani 0.863(6) 1 d D U P A 1
H27 H 0.920820 0.325567 0.454092 0.077 Uiso 0.863(6) 1 calc R U P A 1
C14 C 1.5926(5) 0.83749(14) 0.88322(17) 0.0762(10) Uani 1 1 d . . . . .
H14 H 1.672594 0.859279 0.862346 0.091 Uiso 1 1 calc R U . . .
C28 C 0.9688(7) 0.38380(18) 0.3872(3) 0.0584(14) Uani 0.863(6) 1 d D U P A 1
H28 H 1.017131 0.358801 0.358103 0.070 Uiso 0.863(6) 1 calc R U P A 1
N2A N 0.405(7) 0.5782(9) 0.7175(13) 0.032(10) Uiso 0.137(6) 1 d D . P A 2
C22A C 0.454(5) 0.6056(9) 0.6635(11) 0.024(8) Uiso 0.137(6) 1 d D . P A 2
H22A H 0.441587 0.644733 0.661322 0.029 Uiso 0.137(6) 1 calc R U P A 2
C21A C 0.521(5) 0.5775(7) 0.6118(10) 0.023(7) Uiso 0.137(6) 1 d D . P A 2
H21A H 0.558813 0.598147 0.576522 0.028 Uiso 0.137(6) 1 calc R U P A 2
C20A C 0.533(3) 0.5189(8) 0.6115(7) 0.036(8) Uiso 0.137(6) 1 d D . P A 2
C19A C 0.490(4) 0.4917(8) 0.6685(8) 0.029(7) Uiso 0.137(6) 1 d D . P A 2
H19A H 0.501254 0.452540 0.671930 0.035 Uiso 0.137(6) 1 calc R U P A 2
C18A C 0.432(8) 0.5224(9) 0.7200(14) 0.050(16) Uiso 0.137(6) 1 d D . P A 2
H18A H 0.409086 0.503271 0.758407 0.059 Uiso 0.137(6) 1 calc R U P A 2
C23A C 0.533(2) 0.4860(7) 0.5494(7) 0.043(6) Uiso 0.137(6) 1 d D . P A 2
H23A H 0.548463 0.445506 0.558396 0.052 Uiso 0.137(6) 1 calc R U P A 2
C24A C 0.639(2) 0.5035(7) 0.4989(8) 0.037(5) Uiso 0.137(6) 1 d D . P A 2
H24A H 0.690528 0.540119 0.510262 0.044 Uiso 0.137(6) 1 calc R U P A 2
C25A C 0.771(3) 0.4652(7) 0.4739(11) 0.021(6) Uiso 0.137(6) 1 d D . P A 2
C26A C 0.781(3) 0.4087(7) 0.4893(11) 0.029(6) Uiso 0.137(6) 1 d D . P A 2
H26A H 0.708023 0.393951 0.519561 0.035 Uiso 0.137(6) 1 calc R U P A 2
C27A C 0.899(4) 0.3722(10) 0.4609(14) 0.049(9) Uiso 0.137(6) 1 d D . P A 2
H27A H 0.922928 0.337338 0.480246 0.059 Uiso 0.137(6) 1 calc R U P A 2
C28A C 0.977(4) 0.3871(10) 0.4056(13) 0.046(10) Uiso 0.137(6) 1 d D . P A 2
H28A H 1.041476 0.360978 0.383284 0.056 Uiso 0.137(6) 1 calc R U P A 2
C29A C 0.957(7) 0.4434(10) 0.3830(17) 0.037(11) Uiso 0.137(6) 1 d D . P A 2
C30A C 1.036(7) 0.4606(14) 0.3255(17) 0.08(2) Uiso 0.137(6) 1 d D . P A 2
H30A H 1.093586 0.433986 0.301292 0.098 Uiso 0.137(6) 1 calc R U P A 2
C31A C 1.029(11) 0.5149(16) 0.305(3) 0.09(3) Uiso 0.137(6) 1 d D . P A 2
H31A H 1.086111 0.525802 0.268111 0.104 Uiso 0.137(6) 1 calc R U P A 2
C32A C 0.936(7) 0.5547(12) 0.3393(17) 0.033(12) Uiso 0.137(6) 1 d D . P A 2
H32A H 0.918110 0.590714 0.321995 0.040 Uiso 0.137(6) 1 calc R U P A 2
C33A C 0.871(5) 0.5409(9) 0.3980(15) 0.020(9) Uiso 0.137(6) 1 d D . P A 2
H33A H 0.819753 0.568942 0.422333 0.024 Uiso 0.137(6) 1 calc R U P A 2
C34A C 0.880(6) 0.4849(9) 0.4226(19) 0.038(13) Uiso 0.137(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9370(15) . ?
Zn1 O4 1.9279(16) . ?
Zn1 N1 2.0277(19) . ?
Zn1 N2 2.040(3) . ?
Zn1 N2A 2.041(13) . ?
O2 C35 1.268(3) . ?
O4 C42 1.292(3) . ?
O1 C35 1.248(3) . ?
O5 C42 1.231(3) . ?
O3 H3 0.8200 . ?
O3 C39 1.361(2) . ?
N1 C5 1.334(3) . ?
N1 C1 1.340(3) . ?
N2 C18 1.335(4) . ?
N2 C22 1.347(4) . ?
C36 C35 1.491(3) . ?
C36 C37 1.395(3) . ?
C36 C41 1.376(3) . ?
O6 H6 0.8200 . ?
O6 C46 1.365(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C39 C38 1.382(3) . ?
C39 C40 1.383(3) . ?
C43 C42 1.501(3) . ?
C43 C48 1.388(3) . ?
C43 C44 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(3) . ?
C4 C5 1.374(3) . ?
C38 H38 0.9300 . ?
C3 C6 1.464(3) . ?
C3 C2 1.390(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.375(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.387(3) . ?
C5 H5 0.9300 . ?
C40 H40 0.9300 . ?
C34 C33 1.407(5) . ?
C34 C25 1.437(4) . ?
C34 C29 1.431(5) . ?
C8 C17 1.436(3) . ?
C8 C7 1.466(3) . ?
C8 C9 1.376(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(4) . ?
C17 C12 1.422(3) . ?
C17 C16 1.414(3) . ?
C6 H6A 0.9300 . ?
C6 C7 1.316(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(4) . ?
C21 C20 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.364(5) . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C25 C24 1.479(5) . ?
C25 C26 1.374(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(4) . ?
C12 C11 1.410(4) . ?
C12 C13 1.409(4) . ?
C20 C23 1.463(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.362(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.344(4) . ?
C29 C30 1.413(5) . ?
C29 C28 1.398(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.396(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.316(4) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.406(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(3) . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.345(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(4) . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.354(5) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
N2A C22A 1.349(15) . ?
N2A C18A 1.334(15) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.372(14) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.387(15) . ?
C20A C19A 1.387(14) . ?
C20A C23A 1.492(14) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.374(14) . ?
C18A H18A 0.9300 . ?
C23A H23A 0.9800 . ?
C23A C24A 1.416(14) . ?
C23A C24A 1.67(3) 3_666 ?
C24A H24A 0.9800 . ?
C24A C25A 1.481(13) . ?
C25A C26A 1.372(14) . ?
C25A C34A 1.459(14) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.406(16) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.356(15) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.415(14) . ?
C29A C30A 1.411(14) . ?
C29A C34A 1.426(15) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.348(16) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.397(16) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.366(14) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.414(14) . ?

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 N1 107.25(8) . . ?
O2 Zn1 N2 113.27(16) . . ?
O2 Zn1 N2A 113.1(10) . . ?
O4 Zn1 O2 98.75(7) . . ?
O4 Zn1 N1 117.95(8) . . ?
O4 Zn1 N2 114.8(2) . . ?
O4 Zn1 N2A 109.8(12) . . ?
N1 Zn1 N2 104.8(3) . . ?
N1 Zn1 N2A 109.7(17) . . ?
C35 O2 Zn1 138.78(16) . . ?
C42 O4 Zn1 116.32(16) . . ?
C39 O3 H3 109.5 . . ?
C5 N1 Zn1 125.38(16) . . ?
C5 N1 C1 116.5(2) . . ?
C1 N1 Zn1 118.05(16) . . ?
C18 N2 Zn1 119.4(3) . . ?
C18 N2 C22 116.9(3) . . ?
C22 N2 Zn1 123.6(3) . . ?
C37 C36 C35 121.1(2) . . ?
C41 C36 C35 120.1(2) . . ?
C41 C36 C37 118.8(2) . . ?
O2 C35 C36 115.6(2) . . ?
O1 C35 O2 124.8(2) . . ?
O1 C35 C36 119.5(2) . . ?
C46 O6 H6 109.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
O3 C39 C38 118.0(2) . . ?
O3 C39 C40 122.0(2) . . ?
C38 C39 C40 119.9(2) . . ?
C48 C43 C42 121.2(2) . . ?
C48 C43 C44 117.9(2) . . ?
C44 C43 C42 120.9(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(2) . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
O4 C42 C43 114.5(2) . . ?
O5 C42 O4 123.9(2) . . ?
O5 C42 C43 121.6(2) . . ?
C4 C3 C6 122.6(2) . . ?
C4 C3 C2 115.7(2) . . ?
C2 C3 C6 121.7(2) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(2) . . ?
C40 C41 H41 119.5 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 H48 119.6 . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.1 . . ?
C33 C34 C25 124.2(4) . . ?
C33 C34 C29 117.3(3) . . ?
C29 C34 C25 118.3(3) . . ?
C17 C8 C7 120.2(2) . . ?
C9 C8 C17 118.8(2) . . ?
C9 C8 C7 121.0(2) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(2) . . ?
C45 C44 H44 119.2 . . ?
C12 C17 C8 118.8(2) . . ?
C16 C17 C8 123.4(2) . . ?
C16 C17 C12 117.9(2) . . ?
C3 C6 H6A 117.9 . . ?
C7 C6 C3 124.3(2) . . ?
C7 C6 H6A 117.9 . . ?
N2 C18 H18 118.6 . . ?
N2 C18 C19 122.9(3) . . ?
C19 C18 H18 118.6 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
N2 C22 C21 123.1(4) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C8 C7 H7 115.9 . . ?
C6 C7 C8 128.2(2) . . ?
C6 C7 H7 115.9 . . ?
C34 C25 C24 121.0(3) . . ?
C26 C25 C34 118.9(4) . . ?
C26 C25 C24 120.0(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C11 C12 C17 119.1(3) . . ?
C13 C12 C17 118.6(3) . . ?
C13 C12 C11 122.3(3) . . ?
C21 C20 C19 115.9(3) . . ?
C21 C20 C23 124.7(3) . . ?
C19 C20 C23 119.3(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C30 C29 C34 119.0(3) . . ?
C28 C29 C34 119.8(4) . . ?
C28 C29 C30 121.2(4) . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C25 C24 H24 116.8 . . ?
C23 C24 C25 126.4(3) . . ?
C23 C24 H24 116.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
O6 C46 C47 123.4(3) . . ?
O6 C46 C45 116.8(3) . . ?
C47 C46 C45 119.8(3) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(2) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C20 C23 H23 115.5 . . ?
C24 C23 C20 129.0(3) . . ?
C24 C23 H23 115.5 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C22A N2A Zn1 123.1(12) . . ?
C18A N2A Zn1 119.7(12) . . ?
C18A N2A C22A 117.1(11) . . ?
N2A C22A H22A 118.9 . . ?
N2A C22A C21A 122.2(13) . . ?
C21A C22A H22A 118.9 . . ?
C22A C21A H21A 119.6 . . ?
C22A C21A C20A 120.8(13) . . ?
C20A C21A H21A 119.6 . . ?
C21A C20A C23A 121.7(13) . . ?
C19A C20A C21A 116.0(10) . . ?
C19A C20A C23A 119.2(13) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A C20A 120.3(13) . . ?
C18A C19A H19A 119.9 . . ?
N2A C18A C19A 123.1(14) . . ?
N2A C18A H18A 118.5 . . ?
C19A C18A H18A 118.5 . . ?
C20A C23A H23A 110.4 . . ?
C20A C23A C24A 113.8(14) . 3_666 ?
C24A C23A C20A 119.6(13) . . ?
C24A C23A H23A 110.4 3_666 . ?
C24A C23A H23A 110.4 . . ?
C24A C23A C24A 90.7(13) . 3_666 ?
C23A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 3_666 . ?
C23A C24A C25A 121.0(12) . . ?
C25A C24A H24A 109.4 . . ?
C26A C25A C24A 123.4(12) . . ?
C26A C25A C34A 116.4(10) . . ?
C34A C25A C24A 119.5(12) . . ?
C25A C26A H26A 118.8 . . ?
C25A C26A C27A 122.3(13) . . ?
C27A C26A H26A 118.8 . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A C26A 120.9(14) . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A H28A 121.0 . . ?
C27A C28A C29A 118.1(13) . . ?
C29A C28A H28A 121.0 . . ?
C28A C29A C34A 120.1(13) . . ?
C30A C29A C28A 119.9(13) . . ?
C30A C29A C34A 119.3(11) . . ?
C29A C30A H30A 119.3 . . ?
C31A C30A C29A 121.4(14) . . ?
C31A C30A H30A 119.3 . . ?
C30A C31A H31A 120.1 . . ?
C30A C31A C32A 119.7(14) . . ?
C32A C31A H31A 120.1 . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.3(14) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.2 . . ?
C32A C33A C34A 121.5(13) . . ?
C34A C33A H33A 119.2 . . ?
C29A C34A C25A 117.9(15) . . ?
C33A C34A C25A 122.3(15) . . ?
C33A C34A C29A 117.0(12) . . ?

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 O2 C35 O1 11.0(4) . . . . ?
Zn1 O2 C35 C36 -166.56(17) . . . . ?
Zn1 O4 C42 O5 1.7(3) . . . . ?
Zn1 O4 C42 C43 -177.07(14) . . . . ?
Zn1 N1 C5 C4 175.14(18) . . . . ?
Zn1 N1 C1 C2 -174.2(3) . . . . ?
Zn1 N2 C18 C19 179.5(7) . . . . ?
Zn1 N2 C22 C21 -178.8(7) . . . . ?
Zn1 N2A C22A C21A 179(4) . . . . ?
Zn1 N2A C18A C19A 177(5) . . . . ?
O3 C39 C38 C37 179.1(2) . . . . ?
O3 C39 C40 C41 179.3(2) . . . . ?
N1 C1 C2 C3 -1.3(5) . . . . ?
N2 C18 C19 C20 -1.4(11) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C36 C41 C40 C39 2.2(4) . . . . ?
C35 C36 C37 C38 -178.6(2) . . . . ?
C35 C36 C41 C40 177.0(2) . . . . ?
C37 C36 C35 O2 -159.1(2) . . . . ?
C37 C36 C35 O1 23.2(3) . . . . ?
C37 C36 C41 C40 -2.2(3) . . . . ?
C43 C48 C47 C46 0.0(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C4 C3 C6 C7 167.2(3) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C42 C43 C48 C47 -177.3(2) . . . . ?
C42 C43 C44 C45 177.1(2) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C6 C7 C8 178.6(2) . . . . ?
C41 C36 C35 O2 21.7(3) . . . . ?
C41 C36 C35 O1 -156.0(2) . . . . ?
C41 C36 C37 C38 0.6(3) . . . . ?
C48 C43 C42 O4 164.0(2) . . . . ?
C48 C43 C42 O5 -14.8(3) . . . . ?
C48 C43 C44 C45 -1.3(3) . . . . ?
C48 C47 C46 O6 178.4(3) . . . . ?
C48 C47 C46 C45 -1.0(4) . . . . ?
C5 N1 C1 C2 2.2(4) . . . . ?
C5 C4 C3 C6 -179.6(2) . . . . ?
C5 C4 C3 C2 2.1(4) . . . . ?
C40 C39 C38 C37 -0.9(3) . . . . ?
C34 C33 C32 C31 2.7(19) . . . . ?
C34 C25 C24 C23 175.3(5) . . . . ?
C34 C25 C26 C27 -1.7(8) . . . . ?
C34 C29 C30 C31 3.0(14) . . . . ?
C34 C29 C28 C27 -2.0(12) . . . . ?
C8 C17 C12 C11 -1.0(4) . . . . ?
C8 C17 C12 C13 178.1(2) . . . . ?
C8 C17 C16 C15 -177.6(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C44 C43 C42 O4 -14.4(3) . . . . ?
C44 C43 C42 O5 166.8(2) . . . . ?
C44 C43 C48 C47 1.2(3) . . . . ?
C44 C45 C46 O6 -178.6(3) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C17 C8 C7 C6 -158.9(3) . . . . ?
C17 C8 C9 C10 -0.1(4) . . . . ?
C17 C12 C11 C10 1.0(4) . . . . ?
C17 C12 C13 C14 0.0(4) . . . . ?
C17 C16 C15 C14 -0.8(5) . . . . ?
C6 C3 C2 C1 -179.3(3) . . . . ?
C18 N2 C22 C21 -0.9(8) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C18 C19 C20 C23 178.9(6) . . . . ?
C21 C20 C23 C24 3.9(7) . . . . ?
C33 C34 C25 C24 4.3(12) . . . . ?
C33 C34 C25 C26 -175.9(8) . . . . ?
C33 C34 C29 C30 -3.2(13) . . . . ?
C33 C34 C29 C28 178.0(9) . . . . ?
C33 C32 C31 C30 -3.0(19) . . . . ?
C22 N2 C18 C19 1.5(11) . . . . ?
C22 C21 C20 C19 0.0(8) . . . . ?
C22 C21 C20 C23 -178.2(5) . . . . ?
C7 C8 C17 C12 -178.8(2) . . . . ?
C7 C8 C17 C16 0.6(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C25 C34 C33 C32 176.6(10) . . . . ?
C25 C34 C29 C30 -179.6(8) . . . . ?
C25 C34 C29 C28 1.6(12) . . . . ?
C25 C24 C23 C20 179.5(4) . . . . ?
C25 C26 C27 C28 1.4(8) . . . . ?
C19 C20 C23 C24 -174.2(4) . . . . ?
C12 C17 C16 C15 1.8(4) . . . . ?
C12 C11 C10 C9 -0.4(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C20 C21 C22 N2 0.2(7) . . . . ?
C9 C8 C17 C12 0.6(4) . . . . ?
C9 C8 C17 C16 -180.0(3) . . . . ?
C9 C8 C7 C6 21.8(4) . . . . ?
C16 C17 C12 C11 179.5(2) . . . . ?
C16 C17 C12 C13 -1.3(4) . . . . ?
C16 C15 C14 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C29 C34 C33 C32 0.4(16) . . . . ?
C29 C34 C25 C24 -179.5(6) . . . . ?
C29 C34 C25 C26 0.2(10) . . . . ?
C29 C30 C31 C32 0.1(16) . . . . ?
C24 C25 C26 C27 178.0(5) . . . . ?
C26 C25 C24 C23 -4.4(6) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C1 N1 C5 C4 -1.0(4) . . . . ?
C2 C3 C6 C7 -14.5(4) . . . . ?
C30 C29 C28 C27 179.3(7) . . . . ?
C13 C12 C11 C10 -178.1(3) . . . . ?
C28 C29 C30 C31 -178.3(9) . . . . ?
N2A C22A C21A C20A 4(2) . . . . ?
C22A N2A C18A C19A -6(6) . . . . ?
C22A C21A C20A C19A -6(4) . . . . ?
C22A C21A C20A C23A 154(3) . . . . ?
C21A C20A C19A C18A 3(5) . . . . ?
C21A C20A C23A C24A -58(3) . . . 3_666 ?
C21A C20A C23A C24A 47(3) . . . . ?
C20A C19A C18A N2A 3(6) . . . . ?
C20A C23A C24A C23A -118.0(19) . . . 3_666 ?
C20A C23A C24A C25A 121(2) . . . . ?
C19A C20A C23A C24A 101(2) . . . 3_666 ?
C19A C20A C23A C24A -153(2) . . . . ?
C18A N2A C22A C21A 3(3) . . . . ?
C23A C20A C19A C18A -157(4) . . . . ?
C23A C24A C25A C26A 11(4) . . . . ?
C23A C24A C25A C26A -96(3) 3_666 . . . ?
C23A C24A C25A C34A -179(3) . . . . ?
C23A C24A C25A C34A 74(4) 3_666 . . . ?
C24A C23A C24A C23A 0.000(2) 3_666 . . 3_666 ?
C24A C23A C24A C25A -121(2) 3_666 . . . ?
C24A C25A C26A C27A 175(3) . . . . ?
C24A C25A C34A C29A -157(4) . . . . ?
C24A C25A C34A C33A 4(6) . . . . ?
C25A C26A C27A C28A -17(5) . . . . ?
C26A C25A C34A C29A 14(6) . . . . ?
C26A C25A C34A C33A 174(4) . . . . ?
C26A C27A C28A C29A 10(6) . . . . ?
C27A C28A C29A C30A -180(5) . . . . ?
C27A C28A C29A C34A 9(7) . . . . ?
C28A C29A C30A C31A -176(6) . . . . ?
C28A C29A C34A C25A -21(8) . . . . ?
C28A C29A C34A C33A 177(5) . . . . ?
C29A C30A C31A C32A -3(12) . . . . ?
C30A C29A C34A C25A 168(5) . . . . ?
C30A C29A C34A C33A 6(8) . . . . ?
C30A C31A C32A C33A 9(11) . . . . ?
C31A C32A C33A C34A -7(9) . . . . ?
C32A C33A C34A C25A -161(5) . . . . ?
C32A C33A C34A C29A -1(8) . . . . ?
C34A C25A C26A C27A 4(5) . . . . ?
C34A C29A C30A C31A -4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.919
####################################################################### 
# 
# 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_1-Form-III_prime_LT
_database_code_depnum_ccdc_archive 'CCDC 2346072'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Carleton University
Canada
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.226
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   7.8858(2)
_cell_length_b                   23.5060(7)
_cell_length_c                   20.4093(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.544(3)
_cell_angle_gamma                90
_cell_volume                     3781.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10019
_cell_measurement_temperature    115.0(2)
_cell_measurement_theta_max      23.2740
_cell_measurement_theta_min      1.9940
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             1666.382
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0342
0 2 1 0.0171
0 1 -1 0.0607
-1 -2 -2 0.0811
1 2 2 0.0875
1 0 2 0.0896
-2 -2 -1 0.0971
-2 1 -1 0.0900
0 -1 2 0.1188
1 -2 2 0.1005
0 -1 0 0.0459
-1 -1 1 0.1106

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.051
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67982
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   45.00    --   20.00  54.00 146.98  368
  2  ω    -70.00  20.00   0.50   45.00    --   20.00  54.00 131.08  180
  3  ω    -70.00  20.00   0.50   45.00    --   20.00  54.00 131.08  180
  4  ω     55.00  81.00   0.50   45.00    --   20.00  54.00 131.08   52
  5  ω    -28.00  70.00   0.50   45.00    --   20.00  54.00  41.19  196
  6  ω     74.00 110.00   0.50   45.00    --   20.00  54.00  41.19   72
  7  ω    -73.00 -33.00   0.50   45.00    --   20.00  54.00  18.15   80
  8  ω    -28.00 109.00   0.50   45.00    --   20.00  54.00  18.15  274
  9  ω    -74.00 108.00   0.50   45.00    --   20.00  54.00  90.00  364
 10  ω    -73.00 -48.00   0.50   45.00    --   20.00  54.00 112.20   50
 11  ω     31.00  69.00   0.50   45.00    --   20.00  54.00 112.20   76
 12  ω    -73.00 -39.00   0.50   45.00    --   20.00  54.00  60.00   68
 13  ω     -7.00  28.00   0.50   45.00    --   20.00  54.00  60.00   70
 14  ω    -68.00 -52.00   0.50   45.00    --   20.00  54.00 146.98   32
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4751
_reflns_number_total             6668
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.3069
_refine_diff_density_min         -1.2134
_refine_diff_density_rms         0.2308
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.2009
_refine_ls_goodness_of_fit_ref   1.1394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     652
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.1053
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+17.9173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1473
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 0.31505(9) 0.37888(3) 0.79928(3) 0.02287(18) Uani 1.000000 D . . .
O4 O 0.1503(5) 0.32328(16) 0.76811(19) 0.0311(10) Uani 1.000000 . . . .
O1 O 0.1649(5) 0.42568(15) 0.85085(19) 0.0282(10) Uani 1.000000 . . . .
O2 O 0.2892(4) 0.50968(16) 0.87276(19) 0.0276(10) Uani 1.000000 . . . .
O3 O -0.4692(5) 0.55967(16) 0.9538(2) 0.0269(10) Uani 1.000000 . . . .
O5 O 0.3595(5) 0.27109(16) 0.72631(19) 0.0300(10) Uani 1.000000 . . . .
N1 N 0.5078(6) 0.35208(18) 0.8589(2) 0.0226(11) Uani 1.000000 . . . .
O6 O -0.3111(5) 0.1186(2) 0.6774(2) 0.0494(13) Uani 1.000000 . . . .
N2 N 0.4233(6) 0.42194(19) 0.7244(2) 0.0242(11) Uani 1.000000 D U . .
C35 C 0.1618(7) 0.4763(2) 0.8717(3) 0.0242(14) Uani 1.000000 . . . .
C37 C -0.0165(7) 0.5434(2) 0.9381(3) 0.0203(13) Uani 1.000000 . . . .
C36 C -0.0051(6) 0.4980(2) 0.8949(3) 0.0157(12) Uani 1.000000 . . . .
C39 C -0.3167(7) 0.5383(2) 0.9336(3) 0.0197(13) Uani 1.000000 . . . .
C2 C 0.6669(7) 0.3495(2) 0.9611(3) 0.0248(14) Uani 1.000000 . . . .
C38 C -0.1692(7) 0.5635(2) 0.9587(3) 0.0206(13) Uani 1.000000 . . . .
C42 C 0.2070(8) 0.2792(2) 0.7374(3) 0.0266(14) Uani 1.000000 . . . .
C18 C 0.4407(7) 0.4782(2) 0.7272(3) 0.0217(12) Uani 1.000000 D U . .
C9 C 1.2884(8) 0.2806(2) 1.0418(3) 0.0297(15) Uani 1.000000 . . . .
C41 C -0.1534(7) 0.4723(2) 0.8718(3) 0.0208(13) Uani 1.000000 . . . .
C48 C 0.1144(8) 0.1805(2) 0.7010(3) 0.0291(15) Uani 1.000000 . . . .
C1 C 0.5263(7) 0.3656(2) 0.9226(3) 0.0230(14) Uani 1.000000 . . . .
C40 C -0.3089(7) 0.4931(2) 0.8896(3) 0.0249(14) Uani 1.000000 . . . .
C17 C 1.3681(7) 0.2292(2) 0.9445(3) 0.0248(14) Uani 1.000000 . . . .
C33 C 0.892(4) 0.5226(9) 0.4149(12) 0.022(3) Uani 0.435(11) D U P 1
C3 C 0.7993(7) 0.3195(2) 0.9329(3) 0.0225(13) Uani 1.000000 . . . .
C8 C 1.2519(7) 0.2650(2) 0.9785(3) 0.0245(14) Uani 1.000000 . . . .
C46 C -0.1802(8) 0.1554(2) 0.6891(3) 0.0309(15) Uani 1.000000 . . . .
C6 C 0.9501(8) 0.3020(2) 0.9710(3) 0.0287(15) Uani 1.000000 . . . .
C11 C 1.5506(8) 0.2294(3) 1.0441(3) 0.0356(16) Uani 1.000000 . . . .
C7 C 1.0940(7) 0.2844(2) 0.9440(3) 0.0255(14) Uani 1.000000 . . . .
C12 C 1.5211(8) 0.2117(2) 0.9786(3) 0.0301(15) Uani 1.000000 . . . .
C45 C -0.2242(8) 0.2110(3) 0.7053(3) 0.0319(15) Uani 1.000000 . . . .
C4 C 0.7770(8) 0.3050(3) 0.8667(3) 0.0328(16) Uani 1.000000 . . . .
C44 C -0.0980(8) 0.2507(3) 0.7190(3) 0.0291(15) Uani 1.000000 . . . .
C43 C 0.0744(8) 0.2363(2) 0.7182(3) 0.0261(14) Uani 1.000000 . . . .
C34 C 0.874(6) 0.4650(10) 0.3959(16) 0.022(6) Uani 0.435(11) D U P 1
C19 C 0.508(6) 0.5113(16) 0.6794(13) 0.026(6) Uani 0.435(11) D U P 1
C10 C 1.4383(8) 0.2628(3) 1.0752(3) 0.0362(16) Uani 1.000000 . . . .
C47 C -0.0092(8) 0.1404(2) 0.6869(3) 0.0288(15) Uani 1.000000 . . . .
C29 C 0.971(3) 0.5607(7) 0.3706(8) 0.022(3) Uani 0.435(11) D U P 1
C21 C 0.542(4) 0.4296(8) 0.6146(12) 0.023(4) Uani 0.435(11) D U P 1
C15 C 1.4602(9) 0.1782(3) 0.8482(3) 0.0373(17) Uani 1.000000 . . . .
C16 C 1.3426(8) 0.2100(2) 0.8796(3) 0.0290(15) Uani 1.000000 . . . .
C32 C 0.963(7) 0.4454(14) 0.3436(19) 0.033(8) Uani 0.435(11) D U P 1
C13 C 1.6411(8) 0.1780(2) 0.9449(3) 0.0345(16) Uani 1.000000 . . . .
C25 C 0.823(2) 0.5446(6) 0.4745(8) 0.021(2) Uani 0.435(11) D U P 1
C5 C 0.6342(8) 0.3213(3) 0.8323(3) 0.0371(17) Uani 1.000000 . . . .
C22 C 0.4690(7) 0.3956(2) 0.6687(3) 0.0263(13) Uani 1.000000 D U . .
C14 C 1.6108(9) 0.1623(3) 0.8811(3) 0.0417(18) Uani 1.000000 . . . .
C26 C 0.844(2) 0.6019(6) 0.4892(8) 0.024(4) Uani 0.435(11) D U P 1
C20 C 0.571(2) 0.4874(7) 0.6224(8) 0.023(3) Uani 0.435(11) D U P 1
C31 C 1.031(4) 0.4826(8) 0.2965(12) 0.031(5) Uani 0.435(11) D U P 1
C27 C 0.922(2) 0.6384(6) 0.4433(8) 0.027(4) Uani 0.435(11) D U P 1
C30 C 1.037(2) 0.5397(7) 0.3100(9) 0.024(4) Uani 0.435(11) D U P 1
C28 C 0.982(2) 0.6198(6) 0.3833(8) 0.031(4) Uani 0.435(11) D U P 1
C23 C 0.6554(18) 0.5223(6) 0.5726(6) 0.028(4) Uani 0.435(11) . U P 1
C24 C 0.7348(17) 0.5061(6) 0.5193(6) 0.019(3) Uani 0.435(11) . U P 1
C33a C 0.876(3) 0.5178(7) 0.4188(10) 0.028(3) Uani 0.565(11) D U P 2
C34a C 0.890(5) 0.4606(9) 0.3966(14) 0.033(6) Uani 0.565(11) D U P 2
C19a C 0.488(5) 0.5097(12) 0.6729(11) 0.032(5) Uani 0.565(11) D U P 2
C29a C 0.973(2) 0.5600(6) 0.3859(7) 0.030(3) Uani 0.565(11) D U P 2
C21a C 0.513(3) 0.4209(6) 0.6158(9) 0.027(4) Uani 0.565(11) D U P 2
C32a C 0.965(6) 0.4470(11) 0.3383(15) 0.040(8) Uani 0.565(11) D U P 2
C25a C 0.7749(17) 0.5355(5) 0.4728(7) 0.028(2) Uani 0.565(11) D U P 2
C26a C 0.793(2) 0.5913(5) 0.4946(6) 0.029(3) Uani 0.565(11) D U P 2
C20a C 0.5127(17) 0.4814(5) 0.6143(6) 0.026(2) Uani 0.565(11) D U P 2
C31a C 1.056(3) 0.4894(8) 0.3058(10) 0.047(6) Uani 0.565(11) D U P 2
C27a C 0.8992(17) 0.6319(6) 0.4652(7) 0.033(3) Uani 0.565(11) D U P 2
C30a C 1.061(3) 0.5434(7) 0.3281(8) 0.053(6) Uani 0.565(11) D U P 2
C28a C 0.9915(16) 0.6167(5) 0.4120(7) 0.036(3) Uani 0.565(11) D U P 2
C23a C 0.5164(14) 0.5150(4) 0.5511(5) 0.025(2) Uani 0.565(11) . U P 2
C24a C 0.6422(15) 0.4954(5) 0.4987(5) 0.027(2) Uani 0.565(11) . U P 2
H44 H -0.1292(8) 0.2886(3) 0.7293(3) 0.0349(18) Uiso 1.000000 R . . .
H45 H -0.3403(8) 0.2217(3) 0.7070(3) 0.0383(18) Uiso 1.000000 R . . .
H47 H 0.0220(8) 0.1026(2) 0.6759(3) 0.0345(17) Uiso 1.000000 R . . .
H48 H 0.2303(8) 0.1698(2) 0.6988(3) 0.0349(18) Uiso 1.000000 R . . .
H41 H -0.1477(7) 0.4402(2) 0.8435(3) 0.0249(15) Uiso 1.000000 R . . .
H40 H -0.4103(7) 0.4766(2) 0.8720(3) 0.0299(17) Uiso 1.000000 R . . .
H38 H -0.1741(7) 0.5939(2) 0.9893(3) 0.0247(16) Uiso 1.000000 R . . .
H37 H 0.0849(7) 0.5611(2) 0.9538(3) 0.0243(15) Uiso 1.000000 R . . .
H11 H 1.6514(8) 0.2177(3) 1.0668(3) 0.0427(19) Uiso 1.000000 R . . .
H10 H 1.4602(8) 0.2741(3) 1.1193(3) 0.0435(19) Uiso 1.000000 R . . .
H9 H 1.2107(8) 0.3041(2) 1.0641(3) 0.0357(18) Uiso 1.000000 R . . .
H26 H 0.807(2) 0.6166(6) 0.5297(8) 0.029(5) Uiso 0.435(11) R . P 1
H27 H 0.933(2) 0.6775(6) 0.4541(8) 0.033(5) Uiso 0.435(11) R . P 1
H28 H 1.028(2) 0.6455(6) 0.3526(8) 0.037(5) Uiso 0.435(11) R . P 1
H28a H 1.0664(16) 0.6431(5) 0.3927(7) 0.043(4) Uiso 0.565(11) R . P 2
H27a H 0.9064(17) 0.6695(6) 0.4822(7) 0.039(4) Uiso 0.565(11) R . P 2
H26a H 0.731(2) 0.6028(5) 0.5315(6) 0.035(4) Uiso 0.565(11) R . P 2
H30 H 1.085(2) 0.5653(7) 0.2796(9) 0.029(5) Uiso 0.435(11) R . P 1
H31 H 1.071(4) 0.4683(8) 0.2563(12) 0.037(6) Uiso 0.435(11) R . P 1
H32 H 0.979(7) 0.4055(14) 0.3388(19) 0.040(10) Uiso 0.435(11) R . P 1
H34 H 0.802(6) 0.4402(10) 0.4191(16) 0.027(8) Uiso 0.435(11) R . P 1
H30a H 1.124(3) 0.5711(7) 0.3051(8) 0.064(7) Uiso 0.565(11) R . P 2
H31a H 1.116(3) 0.4799(8) 0.2674(10) 0.057(7) Uiso 0.565(11) R . P 2
H32a H 0.956(6) 0.4097(11) 0.3206(15) 0.048(9) Uiso 0.565(11) R . P 2
H34a H 0.847(5) 0.4309(9) 0.4227(14) 0.039(7) Uiso 0.565(11) R . P 2
H16 H 1.2397(8) 0.2194(2) 0.8569(3) 0.0349(18) Uiso 1.000000 R . . .
H13 H 1.7429(8) 0.1663(2) 0.9670(3) 0.0414(19) Uiso 1.000000 R . . .
H14 H 1.6927(9) 0.1404(3) 0.8589(3) 0.050(2) Uiso 1.000000 R . . .
H15 H 1.4399(9) 0.1669(3) 0.8039(3) 0.045(2) Uiso 1.000000 R . . .
H1 H 0.4395(7) 0.3871(2) 0.9424(3) 0.0277(16) Uiso 1.000000 R . . .
H5 H 0.6226(8) 0.3105(3) 0.7876(3) 0.045(2) Uiso 1.000000 R . . .
H4 H 0.8620(8) 0.2838(3) 0.8455(3) 0.0394(19) Uiso 1.000000 R . . .
H2 H 0.6727(7) 0.3589(2) 1.0063(3) 0.0297(17) Uiso 1.000000 R . . .
H21 H 0.569(4) 0.4115(8) 0.5746(12) 0.027(5) Uiso 0.435(11) R . P 1
H19 H 0.512(6) 0.5514(16) 0.6850(13) 0.031(7) Uiso 0.435(11) R . P 1
H18 H 0.4035(7) 0.4968(2) 0.7655(3) 0.0261(14) Uiso 0.435(11) R . P 1
H18a H 0.4204(7) 0.4973(2) 0.7672(3) 0.0261(14) Uiso 0.565(11) R . P 2
H6a H 0.9458(8) 0.3031(2) 1.0175(3) 0.0345(18) Uiso 1.000000 R . . .
H7 H 1.0952(7) 0.2844(2) 0.8975(3) 0.0306(17) Uiso 1.000000 R . . .
H22 H 0.4547(7) 0.3557(2) 0.6641(3) 0.0316(15) Uiso 0.435(11) R . P 1
H22a H 0.4690(7) 0.3552(2) 0.6686(3) 0.0316(15) Uiso 0.565(11) R . P 2
H23 H 0.6525(18) 0.5621(6) 0.5799(6) 0.034(5) Uiso 0.435(11) R . P 1
H24 H 0.7352(17) 0.4667(6) 0.5092(6) 0.022(4) Uiso 0.435(11) R . P 1
H19a H 0.503(5) 0.5497(12) 0.6759(11) 0.038(6) Uiso 0.565(11) R . P 2
H21a H 0.544(3) 0.3996(6) 0.5785(9) 0.033(5) Uiso 0.565(11) R . P 2
H23a H 0.5308(14) 0.5565(4) 0.5605(5) 0.030(3) Uiso 0.565(11) R . P 2
H24a H 0.6952(15) 0.4583(5) 0.5116(5) 0.033(3) Uiso 0.565(11) R . P 2
H3 H -0.5490(6) 0.5439(19) 0.933(2) 0.0404(15) Uiso 1.000000 GR . . .
H6 H -0.2739(15) 0.0886(13) 0.661(4) 0.0741(19) Uiso 1.000000 GR . . .


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 O4 1.938(4) . y
Zn1 O1 1.946(4) . y
Zn1 N1 2.023(5) . y
Zn1 N2 2.040(4) . y
O4 C42 1.297(6) . ?
O1 C35 1.265(6) . ?
O2 C35 1.274(6) . ?
O3 C39 1.376(6) . ?
O3 H3 0.8400 . ?
O5 C42 1.244(7) . ?
N1 C1 1.342(7) . ?
N1 C5 1.357(7) . ?
O6 C46 1.364(7) . ?
O6 H6 0.8400 . ?
N2 C18 1.331(7) . ?
N2 C22 1.351(7) . ?
C35 C36 1.500(7) . ?
C37 C36 1.389(7) . ?
C37 C38 1.370(7) . ?
C37 H37 0.9500 . ?
C36 C41 1.387(7) . ?
C39 C38 1.391(7) . ?
C39 C40 1.394(7) . ?
C2 C1 1.393(8) . ?
C2 C3 1.396(7) . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C42 C43 1.497(8) . ?
C18 C19 1.37(4) . ?
C18 C19a 1.39(3) . ?
C18 H18 0.9500 . ?
C18 H18a 0.9500 . ?
C9 C8 1.367(8) . ?
C9 C10 1.411(8) . ?
C9 H9 0.9500 . ?
C41 C40 1.378(7) . ?
C41 H41 0.9500 . ?
C48 C43 1.396(8) . ?
C48 C47 1.381(8) . ?
C48 H48 0.9500 . ?
C1 H1 0.9500 . ?
C40 H40 0.9500 . ?
C17 C8 1.436(7) . ?
C17 C12 1.437(8) . ?
C17 C16 1.410(8) . ?
C33 C34 1.42(2) . ?
C33 C29 1.43(2) . ?
C33 C25 1.44(2) . ?
C3 C6 1.462(8) . ?
C3 C4 1.401(8) . ?
C8 C7 1.486(8) . ?
C46 C45 1.394(8) . ?
C46 C47 1.396(8) . ?
C6 C7 1.340(8) . ?
C6 H6a 0.9500 . ?
C11 C12 1.414(8) . ?
C11 C10 1.353(8) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C12 C13 1.425(8) . ?
C45 C44 1.387(8) . ?
C45 H45 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C44 C43 1.401(8) . ?
C44 H44 0.9500 . ?
C34 C32 1.37(3) . ?
C34 H34 0.9500 . ?
C19 C20 1.39(3) . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C47 H47 0.9500 . ?
C29 C30 1.441(19) . ?
C29 C28 1.414(19) . ?
C21 C22 1.49(2) . ?
C21 C20 1.386(19) . ?
C21 H21 0.9500 . ?
C15 C16 1.364(8) . ?
C15 C14 1.400(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C32 C31 1.42(3) . ?
C32 H32 0.9500 . ?
C13 C14 1.370(9) . ?
C13 H13 0.9500 . ?
C25 C26 1.389(18) . ?
C25 C24 1.473(19) . ?
C5 H5 0.9500 . ?
C22 C21a 1.288(16) . ?
C22 H22 0.9500 . ?
C22 H22a 0.9500 . ?
C14 H14 0.9500 . ?
C26 C27 1.420(18) . ?
C26 H26 0.9500 . ?
C20 C23 1.479(19) . ?
C31 C30 1.37(2) . ?
C31 H31 0.9500 . ?
C27 C28 1.397(18) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C23 C24 1.325(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C33a C34a 1.42(2) . ?
C33a C29a 1.431(17) . ?
C33a C25a 1.440(17) . ?
C34a C32a 1.38(2) . ?
C34a H34a 0.9500 . ?
C19a C20a 1.388(19) . ?
C19a H19a 0.9500 . ?
C29a C30a 1.437(16) . ?
C29a C28a 1.439(16) . ?
C21a C20a 1.420(17) . ?
C21a H21a 0.9500 . ?
C32a C31a 1.40(2) . ?
C32a H32a 0.9500 . ?
C25a C26a 1.391(15) . ?
C25a C24a 1.515(15) . ?
C26a C27a 1.412(15) . ?
C26a H26a 0.9500 . ?
C20a C23a 1.512(15) . ?
C31a C30a 1.348(18) . ?
C31a H31a 0.9500 . ?
C27a C28a 1.371(15) . ?
C27a H27a 0.9500 . ?
C30a H30a 0.9500 . ?
C28a H28a 0.9500 . ?
C23a C24a 1.609(18) 3_666 ?
C23a C24a 1.548(13) . ?
C23a H23a 1.0000 . ?
C24a H24a 1.0000 . ?

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 98.44(16) . . y
N1 Zn1 O4 118.29(18) . . y
N1 Zn1 O1 107.98(17) . . y
N2 Zn1 O4 112.27(18) . . y
N2 Zn1 O1 113.44(16) . . y
N2 Zn1 N1 106.42(18) . . y
C42 O4 Zn1 117.5(4) . . ?
C35 O1 Zn1 137.1(4) . . ?
H3 O3 C39 109.5 . . ?
C1 N1 Zn1 124.7(4) . . ?
C5 N1 Zn1 118.2(4) . . ?
C5 N1 C1 116.9(5) . . ?
H6 O6 C46 109.5 . . ?
C18 N2 Zn1 120.4(4) . . ?
C22 N2 Zn1 122.0(4) . . ?
C22 N2 C18 117.5(5) . . ?
O2 C35 O1 124.2(5) . . ?
C36 C35 O1 116.8(5) . . ?
C36 C35 O2 119.0(5) . . ?
C38 C37 C36 122.2(5) . . ?
H37 C37 C36 118.9(3) . . ?
H37 C37 C38 118.9(3) . . ?
C37 C36 C35 122.2(5) . . ?
C41 C36 C35 119.0(5) . . ?
C41 C36 C37 118.8(5) . . ?
C38 C39 O3 117.6(5) . . ?
C40 C39 O3 121.7(5) . . ?
C40 C39 C38 120.7(5) . . ?
C3 C2 C1 119.9(5) . . ?
H2 C2 C1 120.1(3) . . ?
H2 C2 C3 120.1(4) . . ?
C39 C38 C37 118.2(5) . . ?
H38 C38 C37 120.9(3) . . ?
H38 C38 C39 120.9(3) . . ?
O5 C42 O4 123.9(5) . . ?
C43 C42 O4 114.7(5) . . ?
C43 C42 O5 121.4(5) . . ?
C19 C18 N2 125.2(13) . . ?
C19a C18 N2 121.6(10) . . ?
C19a C18 C19 8(3) . . ?
H18 C18 N2 117.4(3) . . ?
H18 C18 C19 117.4(12) . . ?
H18 C18 C19a 120.4(10) . . ?
H18a C18 N2 119.2(3) . . ?
H18a C18 C19 115.0(11) . . ?
H18a C18 C19a 119.2(9) . . ?
H18a C18 H18 8.3 . . ?
C10 C9 C8 121.9(6) . . ?
H9 C9 C8 119.1(4) . . ?
H9 C9 C10 119.1(4) . . ?
C40 C41 C36 120.2(5) . . ?
H41 C41 C36 119.9(3) . . ?
H41 C41 C40 119.9(3) . . ?
C47 C48 C43 122.1(6) . . ?
H48 C48 C43 119.0(4) . . ?
H48 C48 C47 119.0(4) . . ?
C2 C1 N1 123.1(5) . . ?
H1 C1 N1 118.5(3) . . ?
H1 C1 C2 118.5(3) . . ?
C41 C40 C39 119.8(5) . . ?
H40 C40 C39 120.1(3) . . ?
H40 C40 C41 120.1(3) . . ?
C12 C17 C8 118.2(5) . . ?
C16 C17 C8 124.4(6) . . ?
C16 C17 C12 117.4(5) . . ?
C29 C33 C34 117.9(18) . . ?
C25 C33 C34 122.5(17) . . ?
C25 C33 C29 119.4(16) . . ?
C6 C3 C2 122.0(5) . . ?
C4 C3 C2 116.3(5) . . ?
C4 C3 C6 121.6(5) . . ?
C17 C8 C9 119.6(6) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 C17 119.3(5) . . ?
C45 C46 O6 116.4(6) . . ?
C47 C46 O6 124.1(5) . . ?
C47 C46 C45 119.5(6) . . ?
C7 C6 C3 123.6(5) . . ?
H6a C6 C3 118.2(3) . . ?
H6a C6 C7 118.2(4) . . ?
C10 C11 C12 121.4(6) . . ?
H11 C11 C12 119.3(4) . . ?
H11 C11 C10 119.3(4) . . ?
C6 C7 C8 127.5(5) . . ?
H7 C7 C8 116.3(3) . . ?
H7 C7 C6 116.3(4) . . ?
C11 C12 C17 119.2(5) . . ?
C13 C12 C17 119.1(6) . . ?
C13 C12 C11 121.7(6) . . ?
C44 C45 C46 119.7(6) . . ?
H45 C45 C46 120.1(4) . . ?
H45 C45 C44 120.1(4) . . ?
C5 C4 C3 120.6(5) . . ?
H4 C4 C3 119.7(3) . . ?
H4 C4 C5 119.7(3) . . ?
C43 C44 C45 121.8(6) . . ?
H44 C44 C45 119.1(4) . . ?
H44 C44 C43 119.1(3) . . ?
C48 C43 C42 122.5(6) . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 C48 117.1(6) . . ?
C32 C34 C33 119(3) . . ?
H34 C34 C33 120.4(14) . . ?
H34 C34 C32 120.4(18) . . ?
C20 C19 C18 121(3) . . ?
H19 C19 C18 119.3(12) . . ?
H19 C19 C20 119.3(17) . . ?
C11 C10 C9 119.8(6) . . ?
H10 C10 C9 120.1(4) . . ?
H10 C10 C11 120.1(4) . . ?
C46 C47 C48 119.8(5) . . ?
H47 C47 C48 120.1(4) . . ?
H47 C47 C46 120.1(3) . . ?
C30 C29 C33 120.1(15) . . ?
C28 C29 C33 121.7(14) . . ?
C28 C29 C30 118.2(14) . . ?
C20 C21 C22 120.3(18) . . ?
H21 C21 C22 119.9(9) . . ?
H21 C21 C20 119.9(12) . . ?
C14 C15 C16 120.0(6) . . ?
H15 C15 C16 120.0(4) . . ?
H15 C15 C14 120.0(4) . . ?
C15 C16 C17 122.4(6) . . ?
H16 C16 C17 118.8(3) . . ?
H16 C16 C15 118.8(4) . . ?
C31 C32 C34 122(3) . . ?
H32 C32 C34 119.0(17) . . ?
H32 C32 C31 119.0(15) . . ?
C14 C13 C12 120.5(6) . . ?
H13 C13 C12 119.7(4) . . ?
H13 C13 C14 119.7(4) . . ?
C26 C25 C33 118.9(14) . . ?
C24 C25 C33 119.9(13) . . ?
C24 C25 C26 121.2(13) . . ?
C4 C5 N1 123.2(6) . . ?
H5 C5 N1 118.4(4) . . ?
H5 C5 C4 118.4(3) . . ?
C21 C22 N2 119.7(9) . . ?
C21a C22 N2 125.3(9) . . ?
C21a C22 C21 9.7(18) . . ?
H22 C22 N2 120.2(3) . . ?
H22 C22 C21 120.2(9) . . ?
H22 C22 C21a 114.0(8) . . ?
H22a C22 N2 117.4(3) . . ?
H22a C22 C21 122.2(9) . . ?
H22a C22 C21a 117.4(8) . . ?
H22a C22 H22 8.7 . . ?
C13 C14 C15 120.6(6) . . ?
H14 C14 C15 119.7(4) . . ?
H14 C14 C13 119.7(4) . . ?
C27 C26 C25 119.7(13) . . ?
H26 C26 C25 120.1(9) . . ?
H26 C26 C27 120.1(9) . . ?
C21 C20 C19 116(2) . . ?
C23 C20 C19 121.8(19) . . ?
C23 C20 C21 122.6(15) . . ?
C30 C31 C32 119(2) . . ?
H31 C31 C32 120.7(15) . . ?
H31 C31 C30 120.7(11) . . ?
C28 C27 C26 123.5(14) . . ?
H27 C27 C26 118.3(9) . . ?
H27 C27 C28 118.3(8) . . ?
C31 C30 C29 119.9(16) . . ?
H30 C30 C29 120.0(9) . . ?
H30 C30 C31 120.0(11) . . ?
C27 C28 C29 116.6(13) . . ?
H28 C28 C29 121.7(8) . . ?
H28 C28 C27 121.7(8) . . ?
C24 C23 C20 129.7(13) . . ?
H23 C23 C20 115.2(8) . . ?
H23 C23 C24 115.2(8) . . ?
C23 C24 C25 125.1(12) . . ?
H24 C24 C25 117.5(7) . . ?
H24 C24 C23 117.5(8) . . ?
C29a C33a C34a 117.2(16) . . ?
C25a C33a C34a 124.5(15) . . ?
C25a C33a C29a 118.3(13) . . ?
C32a C34a C33a 122(2) . . ?
H34a C34a C33a 118.9(12) . . ?
H34a C34a C32a 118.9(14) . . ?
C20a C19a C18 119(2) . . ?
H19a C19a C18 120.7(9) . . ?
H19a C19a C20a 120.7(14) . . ?
C30a C29a C33a 118.1(13) . . ?
C28a C29a C33a 121.1(12) . . ?
C28a C29a C30a 120.7(12) . . ?
C20a C21a C22 118.7(15) . . ?
H21a C21a C22 120.6(8) . . ?
H21a C21a C20a 120.6(9) . . ?
C31a C32a C34a 119(2) . . ?
H32a C32a C34a 120.7(15) . . ?
H32a C32a C31a 120.7(13) . . ?
C26a C25a C33a 117.5(11) . . ?
C24a C25a C33a 119.4(11) . . ?
C24a C25a C26a 122.9(11) . . ?
C27a C26a C25a 124.0(11) . . ?
H26a C26a C25a 118.0(7) . . ?
H26a C26a C27a 118.0(7) . . ?
C21a C20a C19a 117.5(16) . . ?
C23a C20a C19a 119.3(15) . . ?
C23a C20a C21a 122.7(12) . . ?
C30a C31a C32a 121.2(18) . . ?
H31a C31a C32a 119.4(13) . . ?
H31a C31a C30a 119.4(10) . . ?
C28a C27a C26a 119.5(11) . . ?
H27a C27a C26a 120.2(7) . . ?
H27a C27a C28a 120.2(8) . . ?
C31a C30a C29a 121.6(15) . . ?
H30a C30a C29a 119.2(8) . . ?
H30a C30a C31a 119.2(10) . . ?
C27a C28a C29a 119.0(11) . . ?
H28a C28a C29a 120.5(7) . . ?
H28a C28a C27a 120.5(8) . . ?
C24a C23a C20a 115.3(9) 3_666 . ?
C24a C23a C20a 117.5(9) . . ?
H23a C23a C20a 110.5(6) . . ?
H23a C23a C24a 110.5(5) . 3_666 ?
H23a C23a C24a 110.5(6) . . ?
C23a C24a C25a 121.2(9) . . ?
C23a C24a C25a 114.0(9) 3_666 . ?
H24a C24a C25a 110.3(7) . . ?
H24a C24a C23a 110.3(6) . . ?
H24a C24a C23a 110.3(5) . 3_666 ?

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 O4 C42 O5 -0.8(4) . . . . ?
Zn1 O4 C42 C43 176.5(4) . . . . ?
Zn1 O1 C35 O2 -14.4(6) . . . . ?
Zn1 O1 C35 C36 163.9(5) . . . . ?
Zn1 N1 C1 C2 -175.5(4) . . . . ?
Zn1 N1 C5 C4 174.4(5) . . . . ?
Zn1 N2 C18 C19 -178(2) . . . . ?
Zn1 N2 C18 C19a -169(2) . . . . ?
Zn1 N2 C22 C21 177.8(15) . . . . ?
Zn1 N2 C22 C21a 168.4(14) . . . . ?
O4 C42 C43 C48 -162.6(5) . . . . ?
O4 C42 C43 C44 15.4(6) . . . . ?
O1 C35 C36 C37 157.8(5) . . . . ?
O1 C35 C36 C41 -23.0(6) . . . . ?
O2 C35 C36 C37 -23.8(6) . . . . ?
O2 C35 C36 C41 155.4(5) . . . . ?
O3 C39 C38 C37 -178.9(5) . . . . ?
O3 C39 C40 C41 -178.6(5) . . . . ?
O5 C42 C43 C48 14.7(7) . . . . ?
O5 C42 C43 C44 -167.3(5) . . . . ?
N1 C1 C2 C3 2.2(6) . . . . ?
N1 C5 C4 C3 0.5(8) . . . . ?
O6 C46 C45 C44 178.8(5) . . . . ?
O6 C46 C47 C48 -178.6(6) . . . . ?
N2 C18 C19 C20 -2.1(11) . . . . ?
N2 C18 C19a C20a 1.7(9) . . . . ?
N2 C22 C21 C20 3.1(10) . . . . ?
N2 C22 C21a C20a -0.4(9) . . . . ?
C35 C36 C37 C38 179.3(5) . . . . ?
C35 C36 C41 C40 -176.8(5) . . . . ?
C37 C36 C41 C40 2.4(6) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C36 C41 C40 C39 -3.1(6) . . . . ?
C2 C3 C6 C7 -165.1(5) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C42 C43 C48 C47 176.3(5) . . . . ?
C42 C43 C44 C45 -176.2(5) . . . . ?
C18 C19 C20 C21 7(5) . . . . ?
C18 C19 C20 C23 -175(2) . . . . ?
C18 C19a C20a C21a -9(4) . . . . ?
C18 C19a C20a C23a 163(2) . . . . ?
C9 C8 C17 C12 -0.8(6) . . . . ?
C9 C8 C17 C16 179.2(5) . . . . ?
C9 C8 C7 C6 -22.5(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C48 C43 C44 C45 1.9(6) . . . . ?
C48 C47 C46 C45 0.1(7) . . . . ?
C17 C8 C7 C6 157.7(5) . . . . ?
C17 C12 C11 C10 -0.4(6) . . . . ?
C17 C12 C13 C14 -0.2(6) . . . . ?
C17 C16 C15 C14 1.8(7) . . . . ?
C33 C34 C32 C31 -19(5) . . . . ?
C33 C29 C30 C31 -3(3) . . . . ?
C33 C29 C28 C27 4(3) . . . . ?
C33 C25 C26 C27 5(2) . . . . ?
C33 C25 C24 C23 -175(2) . . . . ?
C3 C6 C7 C8 -178.9(5) . . . . ?
C46 C45 C44 C43 -1.1(7) . . . . ?
C11 C12 C13 C14 -178.8(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C34 C32 C31 C30 13(7) . . . . ?
C19 C20 C21 C22 -8(2) . . . . ?
C19 C20 C23 C24 173(3) . . . . ?
C29 C30 C31 C32 -1(4) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C21 C22 C21a C20a -58(12) . . . . ?
C21 C20 C23 C24 -9(3) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C25 C24 C23 C20 -176.9(14) . . . . ?
C22 C21a C20a C19a 8(3) . . . . ?
C22 C21a C20a C23a -163.6(14) . . . . ?
C33a C34a C32a C31a 11(4) . . . . ?
C33a C29a C30a C31a -1(2) . . . . ?
C33a C29a C28a C27a -7(2) . . . . ?
C33a C25a C26a C27a 3(2) . . . . ?
C33a C25a C24a C23a -68.8(18) . . . 3_666 ?
C33a C25a C24a C23a -172.9(16) . . . . ?
C34a C32a C31a C30a -5(5) . . . . ?
C19a C20a C23a C24a -111(2) . . . 3_666 ?
C19a C20a C23a C24a 143(2) . . . . ?
C29a C30a C31a C32a 0(3) . . . . ?
C29a C28a C27a C26a 2.3(17) . . . . ?
C21a C20a C23a C24a -44.7(16) . . . . ?
C21a C20a C23a C24a 60.9(16) . . . 3_666 ?
C25a C26a C27a C28a -0.2(18) . . . . ?
C25a C24a C23a C20a -122.9(12) . . . . ?
C25a C24a C23a C20a -2.6(11) . . 3_666 3_666 ?
C25a C24a C23a C24a -123.9(9) . . 3_666 3_666 ?
C25a C24a C23a C24a 117.6(11) . . . 3_666 ?
C20a C23a C24a C23a -121.3(9) . . 3_666 3_666 ?
C20a C23a C24a C23a 119.4(10) . . . 3_666 ?
C23a C24a C23a C24a 0.0(11) . . 3_666 3_666 ?
C23a C24a C23a C24a -0.0(11) . 3_666 3_666 . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Zn1 N2 1 1
Zn1 C18 1 19
Zn1 C22 1 20
N2 C18 1 2
N2 C19 1 21
N2 C21 1 22
N2 C22 1 3
C18 C19 1 4
C18 C22 1 23
C18 C20 1 24
C33 C34 1 5
C33 C29 1 6
C33 C32 1 25
C33 C25 1 7
C33 C26 1 26
C33 C30 1 27
C33 C28 1 28
C34 C29 1 29
C34 C32 1 8
C34 C25 1 30
C34 C31 1 31
C19 C21 1 32
C19 C20 1 9
C29 C25 1 33
C29 C31 1 34
C29 C27 1 35
C29 C30 1 10
C29 C28 1 11
C21 C22 1 12
C21 C20 1 13
C32 C31 1 14
C32 C30 1 36
C25 C26 1 15
C25 C27 1 37
C22 C20 1 38
C26 C27 1 16
C26 C28 1 39
C31 C30 1 17
C27 C28 1 18
C30 C28 1 40
C33a C34a 1 5
C33a C29a 1 6
C33a C32a 1 25
C33a C25a 1 7
C33a C26a 1 26
C33a C30a 1 27
C33a C28a 1 28
C34a C29a 1 29
C34a C32a 1 8
C34a C25a 1 30
C34a C31a 1 31
C19a C21a 1 32
C19a C20a 1 9
C29a C25a 1 33
C29a C31a 1 34
C29a C27a 1 35
C29a C30a 1 10
C29a C28a 1 11
C21a C20a 1 13
C32a C31a 1 14
C32a C30a 1 36
C25a C26a 1 15
C25a C27a 1 37
C26a C27a 1 16
C26a C28a 1 39
C31a C30a 1 17
C27a C28a 1 18
C30a C28a 1 40

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.0396 0.0000 0.0000
2 0.0200 1.3308 0.0000 0.0000
3 0.0200 1.3508 0.0000 0.0000
4 0.0200 1.3655 0.0000 0.0000
5 0.0200 1.4200 0.0045 0.0045
6 0.0200 1.4298 0.0014 0.0014
7 0.0200 1.4410 0.0011 0.0011
8 0.0200 1.3747 0.0052 0.0052
9 0.0200 1.3909 0.0028 0.0028
10 0.0200 1.4394 0.0021 0.0021
11 0.0200 1.4264 0.0129 0.0129
12 0.0200 1.4907 0.0000 0.0000
13 0.0200 1.4033 0.0172 0.0172
14 0.0200 1.4112 0.0064 0.0064
15 0.0200 1.3902 0.0012 0.0012
16 0.0200 1.4161 0.0040 0.0040
17 0.0200 1.3585 0.0105 0.0105
18 0.0200 1.3841 0.0130 0.0130
19 0.0400 2.9454 0.0000 0.0000
20 0.0400 2.9840 0.0000 0.0000
21 0.0400 2.3940 0.0000 0.0000
22 0.0400 2.4580 0.0000 0.0000
23 0.0400 2.2923 0.0000 0.0000
24 0.0400 2.4051 0.0000 0.0000
25 0.0400 2.4289 0.0265 0.0265
26 0.0400 2.4290 0.0085 0.0085
27 0.0400 2.4731 0.0129 0.0129
28 0.0400 2.4906 0.0085 0.0085
29 0.0400 2.4370 0.0005 0.0005
30 0.0400 2.5202 0.0145 0.0145
31 0.0400 2.4160 0.0220 0.0220
32 0.0400 2.3759 0.0247 0.0247
33 0.0400 2.4716 0.0068 0.0068
34 0.0400 2.4326 0.0005 0.0005
35 0.0400 2.4066 0.0156 0.0156
36 0.0400 2.3977 0.0005 0.0005
37 0.0400 2.4521 0.0227 0.0227
38 0.0400 2.4953 0.0000 0.0000
39 0.0400 2.4429 0.0386 0.0386
40 0.0400 2.4750 0.0250 0.0250

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N2 C18 0.001000 0.000385 -0.000424 -0.000600
N2 C19 0.001000 0.000411 -0.000304 0.000161
N2 C21 0.001000 0.000147 0.000474 0.000641
N2 C22 0.001000 -0.000222 -0.000035 -0.000050
C18 C19 0.001000 -0.000354 -0.000126 0.000250
C18 C22 0.001000 0.000179 0.000560 -0.000349
C18 C20 0.001000 -0.001188 0.000630 0.000376
C33 C34 0.001000 -0.000336 -0.000145 -0.000077
C33 C29 0.001000 0.000232 0.000062 0.000008
C33 C32 0.001000 0.001196 -0.000555 -0.000633
C33 C25 0.001000 -0.000021 0.000153 -0.000054
C33 C26 0.001000 -0.000161 0.000846 0.000689
C33 C30 0.001000 0.000881 -0.000071 -0.000447
C33 C28 0.001000 0.000615 0.000865 -0.000757
C33 C24 0.001000 0.000668 0.000045 0.000241
C34 C29 0.001000 0.000660 0.000604 0.000014
C34 C32 0.001000 -0.000402 0.000188 -0.000022
C34 C25 0.001000 -0.000548 0.000502 0.000695
C34 C31 0.001000 0.000940 -0.000752 -0.000795
C19 C21 0.001000 0.000252 0.000200 -0.000125
C19 C20 0.001000 -0.000450 -0.000063 -0.000090
C19 C23 0.001000 0.000180 -0.000831 0.000222
C29 C25 0.001000 0.000217 -0.000423 0.000444
C29 C31 0.001000 -0.000119 0.000026 -0.000431
C29 C27 0.001000 -0.000416 0.000803 0.000611
C29 C30 0.001000 0.000055 0.000119 0.000171
C29 C28 0.001000 0.000154 -0.000040 -0.000594
C21 C22 0.001000 -0.000168 -0.000228 -0.000386
C21 C20 0.001000 0.000109 0.000120 0.000161
C21 C23 0.001000 -0.000959 0.000970 0.000302
C32 C31 0.001000 0.000045 0.000515 0.000085
C32 C30 0.001000 0.000886 0.001142 -0.000205
C25 C26 0.001000 -0.000215 0.000065 0.000136
C25 C27 0.001000 0.000275 0.000640 -0.000050
C25 C23 0.001000 -0.002160 -0.000053 -0.000790
C25 C24 0.001000 0.000203 -0.000383 -0.000057
C22 C20 0.001000 -0.000388 0.000184 0.001029
C26 C27 0.001000 0.000010 0.000264 0.000189
C26 C28 0.001000 0.000109 0.000870 -0.000155
C26 C24 0.001000 -0.000226 -0.001193 0.000445
C20 C23 0.001000 0.000197 -0.000237 -0.000056
C20 C24 0.001000 -0.002047 0.000365 0.000573
C31 C30 0.001000 -0.000115 0.000023 -0.000330
C27 C28 0.001000 -0.000149 -0.000172 0.000207
C30 C28 0.001000 -0.000858 0.000130 -0.000017
C23 C24 0.001000 0.000703 -0.000052 0.000262
C33a C34a 0.001000 -0.000045 -0.000325 -0.000014
C33a C29a 0.001000 0.000292 0.000106 -0.000152
C33a C32a 0.001000 -0.000218 -0.000260 -0.001145
C33a C25a 0.001000 0.000227 0.000040 0.000114
C33a C26a 0.001000 -0.001455 0.000641 0.000513
C33a C30a 0.001000 0.000849 -0.000298 -0.000903
C33a C28a 0.001000 0.001966 -0.000152 -0.001170
C33a C24a 0.001000 0.001110 0.000928 0.000759
C34a C29a 0.001000 0.000298 0.001962 -0.000342
C34a C32a 0.001000 0.000222 0.000036 0.000097
C34a C25a 0.001000 0.000884 0.000679 0.000604
C34a C31a 0.001000 0.001308 -0.000309 -0.000603
C19a C21a 0.001000 -0.000434 -0.000912 -0.000066
C19a C20a 0.001000 0.000064 -0.000235 -0.000111
C19a C23a 0.001000 -0.000286 0.000417 -0.000128
C29a C25a 0.001000 0.000607 0.000139 0.001159
C29a C31a 0.001000 -0.000900 -0.000079 -0.000968
C29a C27a 0.001000 -0.001110 0.000629 0.000729
C29a C30a 0.001000 -0.000052 0.000048 -0.000047
C29a C28a 0.001000 -0.000092 -0.000090 -0.000501
C21a C20a 0.001000 0.000143 0.000151 0.000170
C21a C23a 0.001000 -0.000211 -0.000178 -0.000032
C32a C31a 0.001000 0.000185 0.000285 -0.000007
C32a C30a 0.001000 0.001084 0.000911 -0.000394
C25a C26a 0.001000 -0.000091 0.000021 -0.000024
C25a C27a 0.001000 0.001262 -0.000143 -0.000399
C25a C23a 0.001000 0.000783 -0.000962 0.001596
C25a C24a 0.001000 -0.000323 0.000342 -0.000300
C26a C27a 0.001000 -0.000072 0.000257 0.000068
C26a C28a 0.001000 0.000381 0.000206 -0.000758
C26a C24a 0.001000 0.000211 0.000003 -0.000503
C20a C23a 0.001000 0.000048 0.000015 0.000073
C20a C24a 0.001000 0.000793 -0.000295 -0.000219
C31a C30a 0.001000 0.000244 -0.000205 -0.000009
C27a C28a 0.001000 0.000062 -0.000254 -0.000116
C30a C28a 0.001000 0.000050 0.000393 0.000301
C23a C24a 0.001000 0.000074 -0.000520 -0.000496

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C33 0.0050
C29 0.0050
C25 0.0050
C25 0.0050
C20 0.0050
C33a 0.0050
C29a 0.0050
C25a 0.0050
C25a 0.0050
C20a 0.0050

####################################################################### 
# 
# 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_1-Form-III_LT
_database_code_depnum_ccdc_archive 'CCDC 2346071'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Carleton University
Canada
;
_audit_update_record             
;
2024-06-09 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C48 H36 N2 O6 Zn'
_chemical_formula_sum            'C48 H36 N2 O6 Zn'
_chemical_formula_weight         802.226
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   7.8902(1)
_cell_length_b                   23.5724(4)
_cell_length_c                   20.3308(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.206(2)
_cell_angle_gamma                90
_cell_volume                     3778.54(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27099
_cell_measurement_temperature    114.98(15)
_cell_measurement_theta_max      26.4440
_cell_measurement_theta_min      1.9960
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1666.382
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0762
-1 2 1 0.1490
1 -2 -1 0.1523
0 1 -2 0.0951
0 -1 2 0.0981
1 -2 0 0.1599
-1 2 0 0.1627
-1 1 2 0.1659
1 -1 -2 0.1625
1 -2 1 0.1750
2 -2 -1 0.1695
-2 1 1 0.1785
1 0 -1 0.1785
2 1 0 0.1694
-2 -1 0 0.1789
0 1 0 0.0466
0 -1 0 0.0813
0 2 1 0.0390
0 -2 -1 0.0608
0 1 2 0.0675
1 2 2 0.1217
-1 -2 -2 0.1370

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128060
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   20.27    --   20.00  54.00 166.73  368
  2  ω    -74.00 110.00   0.50   20.27    --   20.00  54.00  30.00  368
  3  ω    -74.00 110.00   0.50   20.27    --   20.00  54.00  30.00  368
  4  ω    -74.00 110.00   0.50   20.27    --   20.00  54.00 -95.55  368
  5  ω    -74.00 110.00   0.50   20.27    --   20.00  54.00 -95.55  368
  6  ω    -74.00   1.00   0.50   20.27    --   20.00  54.00 100.54  150
  7  ω     72.00 104.00   0.50   20.27    --   20.00  54.00 100.54   64
  8  ω    -71.00  86.00   0.50   20.27    --   20.00  54.00 -27.56  314
  9  ω    -74.00 108.00   0.50   20.27    --   20.00  54.00-151.91  364
 10  ω    -72.00  57.00   0.50   20.27    --   20.00  54.00 -64.06  258
 11  ω     85.00 110.00   0.50   20.27    --   20.00  54.00 -64.06   50
 12  ω    -71.00  91.00   0.50   20.27    --   20.00  54.00  60.00  324
 13  ω    -74.00  78.00   0.50   20.27    --   20.00  54.00 159.14  304
 14  ω    -65.00 -50.00   0.50   20.27    --   20.00  54.00-180.00   30
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7325
_reflns_number_total             9132
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.5384
_refine_diff_density_min         -0.5909
_refine_diff_density_rms         0.1144
_refine_ls_d_res_high            0.7570
_refine_ls_d_res_low             7.8844
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9132
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.0607
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+3.4204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0871
_olex2_refinement_description    
;
1. Shared sites
{C1, C1a}
{H1a, H1}
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 0.69211(3) 0.620159(10) 0.203841(12) 0.01818(6) Uani 1.000000 . . .
O2 O 0.85968(19) 0.67529(6) 0.23420(7) 0.0241(3) Uani 1.000000 . . .
O5 O 0.71231(17) 0.48968(6) 0.12711(7) 0.0241(3) Uani 1.000000 . . .
O4 O 0.83785(18) 0.57307(6) 0.15108(7) 0.0239(3) Uani 1.000000 . . .
O6 O 1.46778(17) 0.44099(6) 0.04462(7) 0.0235(3) Uani 1.000000 . . .
H6 H 1.54825(18) 0.4577(7) 0.0647(9) 0.0352(5) Uiso 1.000000 GR . .
O1 O 0.65204(19) 0.72677(6) 0.27671(7) 0.0270(3) Uani 1.000000 . . .
N1 N 0.5818(13) 0.5772(4) 0.2786(3) 0.0206(11) Uani 0.834(4) . P 1
N2 N 0.4999(2) 0.64843(7) 0.14293(8) 0.0207(4) Uani 1.000000 D . .
O3 O 1.3187(2) 0.88205(8) 0.32154(10) 0.0421(4) Uani 1.000000 . . .
H3 H 1.2809(7) 0.9118(5) 0.3383(14) 0.0632(7) Uiso 1.000000 GR . .
C42 C 0.8387(3) 0.52267(9) 0.12859(9) 0.0186(4) Uani 1.000000 . . .
C43 C 1.0042(2) 0.50201(8) 0.10467(9) 0.0149(4) Uani 1.000000 . . .
C46 C 1.3175(2) 0.46176(8) 0.06507(10) 0.0169(4) Uani 1.000000 . . .
C47 C 1.1678(2) 0.43637(8) 0.04070(10) 0.0174(4) Uani 1.000000 . . .
H47 H 1.1721(2) 0.40582(8) 0.01034(10) 0.0209(5) Uiso 1.000000 R . .
C48 C 1.0126(2) 0.45617(8) 0.06124(9) 0.0170(4) Uani 1.000000 . . .
H48 H 0.9109(2) 0.43834(8) 0.04558(9) 0.0204(5) Uiso 1.000000 R . .
C44 C 1.1547(3) 0.52795(8) 0.12723(10) 0.0187(4) Uani 1.000000 . . .
H44 H 1.1504(3) 0.55984(8) 0.15568(10) 0.0225(5) Uiso 1.000000 R . .
C35 C 0.8036(3) 0.71924(9) 0.26474(10) 0.0211(4) Uani 1.000000 . . .
C19 C 0.3392(3) 0.65084(9) 0.04012(10) 0.0214(4) Uani 1.000000 D . .
H19 H 0.3316(3) 0.64086(9) -0.00517(10) 0.0257(5) Uiso 1.000000 R . .
C45 C 1.3105(3) 0.50747(9) 0.10839(10) 0.0196(4) Uani 1.000000 . . .
H45 H 1.4124(3) 0.52460(9) 0.12501(10) 0.0235(5) Uiso 1.000000 R . .
C18 C 0.4799(3) 0.63483(8) 0.07855(10) 0.0210(4) Uani 1.000000 D . .
H18 H 0.5661(3) 0.61333(8) 0.05876(10) 0.0252(5) Uiso 1.000000 R . .
C1 C 0.5543(13) 0.5213(4) 0.2719(3) 0.0231(9) Uani 0.834(4) . P 1
C36 C 0.9365(3) 0.76252(9) 0.28349(10) 0.0202(4) Uani 1.000000 . . .
C37 C 0.8933(3) 0.81767(9) 0.30158(10) 0.0239(5) Uani 1.000000 . . .
H37 H 0.7772(3) 0.82757(9) 0.30473(10) 0.0286(6) Uiso 1.000000 R . .
C20 C 0.2084(3) 0.68159(9) 0.06771(10) 0.0216(4) Uani 1.000000 D . .
C41 C 1.1094(3) 0.74893(9) 0.28107(10) 0.0227(5) Uani 1.000000 . . .
H41 H 1.1413(3) 0.71127(9) 0.27040(10) 0.0272(5) Uiso 1.000000 R . .
C17 C 0.1151(4) 0.47785(14) 0.58548(16) 0.0200(6) Uani 0.834(4) . P 1
C16 C 0.1191(6) 0.53609(16) 0.6045(2) 0.0234(8) Uani 0.834(4) . P 1
C28 C -0.5474(3) 0.77142(10) -0.04342(11) 0.0307(5) Uani 1.000000 . . .
H28 H -0.6484(3) 0.78346(10) -0.06629(11) 0.0368(6) Uiso 1.000000 R . .
C26 C -0.2865(3) 0.71874(10) -0.04108(11) 0.0277(5) Uani 1.000000 . . .
H26 H -0.2112(3) 0.69455(10) -0.06327(11) 0.0333(6) Uiso 1.000000 R . .
C4 C 0.4523(5) 0.57221(17) 0.3836(3) 0.0235(9) Uani 0.834(4) . P 1
C23 C 0.0558(3) 0.69911(9) 0.02933(10) 0.0234(5) Uani 1.000000 . . .
H23 H 0.0591(3) 0.69899(9) -0.01733(10) 0.0281(5) Uiso 1.000000 R . .
C2 C 0.4784(4) 0.48890(19) 0.31898(19) 0.0232(9) Uani 0.834(4) . P 1
C15 C 0.0527(8) 0.55393(19) 0.6621(3) 0.0297(8) Uani 0.834(4) . P 1
C25 C -0.2458(3) 0.73484(9) 0.02284(10) 0.0220(4) Uani 1.000000 . . .
C27 C -0.4361(3) 0.73711(11) -0.07432(11) 0.0319(5) Uani 1.000000 . . .
H27 H -0.4598(3) 0.72559(11) -0.11849(11) 0.0382(7) Uiso 1.000000 R . .
C40 C 1.2348(3) 0.78909(10) 0.29386(11) 0.0270(5) Uani 1.000000 . . .
H40 H 1.3509(3) 0.77914(10) 0.29109(11) 0.0323(6) Uiso 1.000000 R . .
C8 C 0.1809(4) 0.45616(14) 0.52469(15) 0.0228(7) Uani 0.834(4) . P 1
C34 C -0.3612(3) 0.77138(9) 0.05641(10) 0.0221(4) Uani 1.000000 . . .
C39 C 1.1891(3) 0.84435(10) 0.31086(11) 0.0273(5) Uani 1.000000 . . .
C5 C 0.5311(11) 0.6019(2) 0.3344(4) 0.0236(9) Uani 0.834(4) . P 1
C33 C -0.3304(3) 0.79051(9) 0.12213(11) 0.0254(5) Uani 1.000000 . . .
H33 H -0.2276(3) 0.78029(9) 0.14502(11) 0.0304(6) Uiso 1.000000 R . .
C29 C -0.5142(3) 0.78933(9) 0.02246(11) 0.0251(5) Uani 1.000000 . . .
C24 C -0.0881(3) 0.71529(9) 0.05703(10) 0.0231(5) Uani 1.000000 . . .
H24 H -0.0885(3) 0.71401(9) 0.10373(10) 0.0277(5) Uiso 1.000000 R . .
C12 C 0.0380(4) 0.43846(14) 0.62960(14) 0.0214(6) Uani 0.834(4) . P 1
C22 C 0.3765(3) 0.68012(10) 0.16929(11) 0.0300(5) Uani 1.000000 D . .
H22 H 0.3896(3) 0.69135(10) 0.21407(11) 0.0360(6) Uiso 1.000000 R . .
C38 C 1.0177(3) 0.85833(9) 0.31507(10) 0.0265(5) Uani 1.000000 . . .
H38 H 0.9861(3) 0.89568(9) 0.32717(10) 0.0318(6) Uiso 1.000000 R . .
C32 C -0.4464(3) 0.82346(10) 0.15299(12) 0.0322(5) Uani 1.000000 . . .
H32 H -0.4239(3) 0.83527(10) 0.19715(12) 0.0387(7) Uiso 1.000000 R . .
C3 C 0.4237(4) 0.51365(13) 0.37668(15) 0.0214(6) Uani 0.834(4) . P 1
C14 C -0.0178(5) 0.51459(19) 0.70615(17) 0.0294(9) Uani 0.834(4) . P 1
C13 C -0.0247(4) 0.45865(15) 0.69010(13) 0.0236(7) Uani 0.834(4) . P 1
C21 C 0.2332(3) 0.69667(11) 0.13393(11) 0.0321(6) Uani 1.000000 D . .
H21 H 0.1497(3) 0.71866(11) 0.15472(11) 0.0385(7) Uiso 1.000000 R . .
C30 C -0.6311(3) 0.82386(10) 0.05605(12) 0.0326(5) Uani 1.000000 . . .
H30 H -0.7330(3) 0.83585(10) 0.03385(12) 0.0392(7) Uiso 1.000000 R . .
C9 C 0.1600(4) 0.39922(14) 0.51087(15) 0.0287(7) Uani 0.834(4) . P 1
C31 C -0.5983(3) 0.83998(10) 0.11998(13) 0.0359(6) Uani 1.000000 . . .
H31 H -0.6784(3) 0.86239(10) 0.14209(13) 0.0430(7) Uiso 1.000000 R . .
C7 C 0.2648(3) 0.49442(11) 0.47897(13) 0.0231(6) Uani 0.834(4) . P 1
C10 C 0.0813(5) 0.36120(13) 0.55391(17) 0.0321(8) Uani 0.834(4) . P 1
C6 C 0.3414(3) 0.47799(12) 0.42506(13) 0.0270(7) Uani 0.834(4) . P 1
C11 C 0.0225(5) 0.38035(14) 0.61266(16) 0.0303(7) Uani 0.834(4) . P 1
N1a N 0.568(7) 0.5789(17) 0.2734(17) 0.016(2) Uiso 0.166(4) D P 2
C1a C 0.561(6) 0.5199(17) 0.2721(12) 0.017(2) Uiso 0.166(4) D P 2
C17a C 0.129(2) 0.4808(6) 0.5856(7) 0.029(2) Uiso 0.166(4) G P 2
C16a C 0.137(3) 0.5367(6) 0.6073(11) 0.029(2) Uiso 0.166(4) G P 2
C4a C 0.482(3) 0.5780(7) 0.3856(14) 0.016(2) Uiso 0.166(4) D P 2
C2a C 0.514(3) 0.4903(10) 0.3277(10) 0.017(2) Uiso 0.166(4) D P 2
C15a C 0.050(3) 0.5530(7) 0.6625(12) 0.029(2) Uiso 0.166(4) G P 2
C8a C 0.216(2) 0.4646(7) 0.5305(8) 0.028(2) Uiso 0.166(4) G P 2
C5a C 0.526(5) 0.6080(11) 0.3300(19) 0.016(2) Uiso 0.166(4) D P 2
C12a C 0.0342(15) 0.4412(6) 0.6191(6) 0.029(2) Uiso 0.166(4) G P 2
C3a C 0.4780(19) 0.5191(6) 0.3852(7) 0.017(2) Uiso 0.166(4) D P 2
C14a C -0.045(3) 0.5134(8) 0.6959(9) 0.029(2) Uiso 0.166(4) G P 2
C13a C -0.053(2) 0.4575(8) 0.6742(7) 0.030(2) Uiso 0.166(4) G P 2
C9a C 0.2079(18) 0.4087(7) 0.5088(7) 0.028(2) Uiso 0.166(4) G P 2
C7a C 0.3603(19) 0.5053(6) 0.5037(7) 0.028(2) Uiso 0.166(4) . P 2
C10a C 0.113(2) 0.3691(6) 0.5422(8) 0.029(2) Uiso 0.166(4) G P 2
C6a C 0.4775(15) 0.4848(5) 0.4482(6) 0.017(2) Uiso 0.166(4) . P 2
C11a C 0.026(2) 0.3853(5) 0.5974(8) 0.029(2) Uiso 0.166(4) . P 2
H9 H 0.2002(4) 0.38497(14) 0.47064(15) 0.0345(9) Uiso 0.834(4) R P 1
H10 H 0.0692(5) 0.32235(13) 0.54223(17) 0.0386(10) Uiso 0.834(4) R P 1
H11 H -0.0286(5) 0.35462(14) 0.64191(16) 0.0364(9) Uiso 0.834(4) R P 1
H9a H 0.2672(18) 0.3976(7) 0.4711(7) 0.034(3) Uiso 0.166(4) R P 2
H10a H 0.108(2) 0.3309(6) 0.5274(8) 0.034(3) Uiso 0.166(4) R P 2
H11a H -0.038(2) 0.3582(5) 0.6202(8) 0.035(3) Uiso 0.166(4) R P 2
H13 H -0.0723(4) 0.43249(15) 0.71978(13) 0.0284(8) Uiso 0.834(4) R P 1
H14 H -0.0601(5) 0.52729(19) 0.74673(17) 0.0353(10) Uiso 0.834(4) R P 1
H15 H 0.0538(8) 0.59317(19) 0.6727(3) 0.0357(10) Uiso 0.834(4) R P 1
H16 H 0.1690(6) 0.56312(16) 0.5765(2) 0.0281(9) Uiso 0.834(4) R P 1
H13a H -0.117(2) 0.4304(8) 0.6971(7) 0.035(3) Uiso 0.166(4) R P 2
H14a H -0.104(3) 0.5245(8) 0.7336(9) 0.035(3) Uiso 0.166(4) R P 2
H15a H 0.055(3) 0.5912(7) 0.6773(12) 0.035(3) Uiso 0.166(4) R P 2
H16a H 0.201(3) 0.5638(6) 0.5845(11) 0.035(3) Uiso 0.166(4) R P 2
H1 H 0.5889(13) 0.5031(4) 0.2329(3) 0.0277(10) Uiso 0.834(4) R P 1
H5 H 0.5502(11) 0.6414(2) 0.3403(4) 0.0283(11) Uiso 0.834(4) R P 1
H4 H 0.4177(5) 0.59144(17) 0.4219(3) 0.0283(11) Uiso 0.834(4) R P 1
H2 H 0.4632(4) 0.44934(19) 0.31201(19) 0.0279(10) Uiso 0.834(4) R P 1
H1a H 0.589(6) 0.5000(17) 0.2333(12) 0.020(3) Uiso 0.166(4) R P 2
H5a H 0.528(5) 0.6483(11) 0.3307(19) 0.019(3) Uiso 0.166(4) R P 2
H4a H 0.455(3) 0.5980(7) 0.4243(14) 0.020(3) Uiso 0.166(4) R P 2
H2a H 0.506(3) 0.4501(10) 0.3263(10) 0.020(3) Uiso 0.166(4) R P 2
H7 H 0.2642(3) 0.53384(11) 0.48868(13) 0.0277(8) Uiso 0.834(4) R P 1
H6a H 0.3430(3) 0.43831(12) 0.41694(13) 0.0323(8) Uiso 0.834(4) R P 1
H7a H 0.3094(19) 0.5427(6) 0.4911(7) 0.034(3) Uiso 0.166(4) R P 2
H6aa H 0.4603(15) 0.4435(5) 0.4387(6) 0.021(3) Uiso 0.166(4) R P 2


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 1.9378(15) . y
Zn1 O4 1.9495(13) . y
Zn1 N1 2.048(5) . y
Zn1 N2 2.0331(17) . y
Zn1 N1a 2.00(3) . y
O2 C35 1.295(2) . ?
O5 C42 1.264(2) . ?
O4 C42 1.273(2) . ?
O6 H6 0.8400 . ?
O6 C46 1.363(2) . ?
O1 C35 1.242(2) . ?
N1 C1 1.341(4) . ?
N1 C5 1.351(4) . ?
N2 C18 1.351(3) . ?
N2 C22 1.354(2) . ?
O3 H3 0.8400 . ?
O3 C39 1.366(3) . ?
C42 C43 1.493(3) . ?
C43 C48 1.399(3) . ?
C43 C44 1.397(3) . ?
C46 C47 1.397(3) . ?
C46 C45 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 H48 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.388(3) . ?
C35 C36 1.502(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C19 C20 1.396(3) . ?
C45 H45 0.9500 . ?
C18 H18 0.9500 . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C36 C37 1.397(3) . ?
C36 C41 1.404(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C20 C23 1.469(3) . ?
C20 C21 1.399(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(3) . ?
C17 C16 1.426(4) . ?
C17 C8 1.452(3) . ?
C17 C12 1.442(3) . ?
C16 C15 1.368(4) . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.365(3) . ?
C28 C29 1.419(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(3) . ?
C26 C27 1.406(3) . ?
C4 C5 1.387(4) . ?
C4 C3 1.405(4) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.342(3) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C15 C14 1.418(4) . ?
C15 H15 0.9500 . ?
C25 C34 1.444(3) . ?
C25 C24 1.475(3) . ?
C27 H27 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.399(3) . ?
C8 C9 1.380(4) . ?
C8 C7 1.471(4) . ?
C34 C33 1.422(3) . ?
C34 C29 1.431(3) . ?
C39 C38 1.397(3) . ?
C5 H5 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.371(3) . ?
C29 C30 1.424(3) . ?
C24 H24 0.9500 . ?
C12 C13 1.425(3) . ?
C12 C11 1.417(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(3) . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.406(3) . ?
C3 C6 1.464(4) . ?
C14 C13 1.359(4) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.369(3) . ?
C9 C10 1.413(4) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C7 C6 1.330(3) . ?
C7 H7 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C6 H6a 0.9500 . ?
C11 H11 0.9500 . ?
N1a C1a 1.392(9) . ?
N1a C5a 1.390(9) . ?
C1a C2a 1.392(9) . ?
C1a H1a 0.9500 . ?
C17a C16a 1.3900 . ?
C17a C8a 1.3900 . ?
C17a C12a 1.3900 . ?
C16a C15a 1.3900 . ?
C16a H16a 0.9500 . ?
C4a C5a 1.386(9) . ?
C4a C3a 1.390(9) . ?
C4a H4a 0.9500 . ?
C2a C3a 1.391(9) . ?
C2a H2a 0.9500 . ?
C15a C14a 1.3900 . ?
C15a H15a 0.9500 . ?
C8a C9a 1.3900 . ?
C8a C7a 1.602(18) . ?
C5a H5a 0.9500 . ?
C12a C13a 1.3900 . ?
C12a C11a 1.3900 . ?
C3a C6a 1.515(19) . ?
C14a C13a 1.3900 . ?
C14a H14a 0.9500 . ?
C13a H13a 0.9500 . ?
C9a C10a 1.3900 . ?
C9a H9a 0.9500 . ?
C7a C6a 1.562(17) . ?
C7a C6a 1.598(19) 3_666 ?
C7a H7a 1.0000 . ?
C10a C11a 1.3900 . ?
C10a H10a 0.9500 . ?
C6a H6aa 1.0000 . ?
C11a H11a 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
O4 Zn1 O2 98.48(6) . . y
N1 Zn1 O2 113.6(3) . . y
N1 Zn1 O4 113.8(3) . . y
N2 Zn1 O2 117.26(7) . . y
N2 Zn1 O4 107.07(7) . . y
N2 Zn1 N1 106.6(3) . . y
N1a Zn1 O2 116.6(14) . . y
N1a Zn1 O4 115.3(13) . . y
N1a Zn1 N1 4.2(19) . . y
N1a Zn1 N2 102.4(16) . . y
C35 O2 Zn1 116.60(13) . . ?
C42 O4 Zn1 137.77(14) . . ?
C46 O6 H6 109.5 . . ?
C1 N1 Zn1 118.9(5) . . ?
C5 N1 Zn1 123.9(5) . . ?
C5 N1 C1 117.2(4) . . ?
C18 N2 Zn1 124.68(14) . . ?
C22 N2 Zn1 118.07(14) . . ?
C22 N2 C18 117.10(18) . . ?
C39 O3 H3 109.5 . . ?
O4 C42 O5 124.58(18) . . ?
C43 C42 O5 119.40(18) . . ?
C43 C42 O4 115.99(18) . . ?
C48 C43 C42 121.40(18) . . ?
C44 C43 C42 119.56(17) . . ?
C44 C43 C48 119.02(17) . . ?
C47 C46 O6 118.13(17) . . ?
C45 C46 O6 121.74(18) . . ?
C45 C46 C47 120.12(18) . . ?
H47 C47 C46 120.26(11) . . ?
C48 C47 C46 119.47(18) . . ?
C48 C47 H47 120.26(12) . . ?
C47 C48 C43 120.86(18) . . ?
H48 C48 C43 119.57(11) . . ?
H48 C48 C47 119.57(12) . . ?
H44 C44 C43 119.75(11) . . ?
C45 C44 C43 120.50(18) . . ?
C45 C44 H44 119.75(12) . . ?
O1 C35 O2 123.9(2) . . ?
C36 C35 O2 114.66(18) . . ?
C36 C35 O1 121.41(19) . . ?
C18 C19 H19 119.88(12) . . ?
C20 C19 H19 119.88(12) . . ?
C20 C19 C18 120.25(19) . . ?
C44 C45 C46 119.99(19) . . ?
H45 C45 C46 120.01(11) . . ?
H45 C45 C44 120.01(12) . . ?
C19 C18 N2 122.89(18) . . ?
H18 C18 N2 118.56(11) . . ?
H18 C18 C19 118.56(12) . . ?
C2 C1 N1 123.1(4) . . ?
H1 C1 N1 118.5(3) . . ?
H1 C1 C2 118.5(3) . . ?
C37 C36 C35 121.61(19) . . ?
C41 C36 C35 120.41(19) . . ?
C41 C36 C37 117.95(19) . . ?
H37 C37 C36 119.48(13) . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.48(13) . . ?
C23 C20 C19 122.43(19) . . ?
C21 C20 C19 116.13(19) . . ?
C21 C20 C23 121.41(18) . . ?
H41 C41 C36 119.17(12) . . ?
C40 C41 C36 121.7(2) . . ?
C40 C41 H41 119.17(13) . . ?
C8 C17 C16 124.4(2) . . ?
C12 C17 C16 117.2(2) . . ?
C12 C17 C8 118.4(2) . . ?
C15 C16 C17 121.5(2) . . ?
H16 C16 C17 119.25(16) . . ?
H16 C16 C15 119.25(19) . . ?
C27 C28 H28 119.61(14) . . ?
C29 C28 H28 119.61(13) . . ?
C29 C28 C27 120.8(2) . . ?
C25 C26 H26 119.05(13) . . ?
C27 C26 H26 119.05(14) . . ?
C27 C26 C25 121.9(2) . . ?
C3 C4 C5 119.9(3) . . ?
H4 C4 C5 120.0(3) . . ?
H4 C4 C3 120.0(2) . . ?
H23 C23 C20 118.43(11) . . ?
C24 C23 C20 123.14(19) . . ?
C24 C23 H23 118.43(13) . . ?
C3 C2 C1 120.7(4) . . ?
H2 C2 C1 119.7(3) . . ?
H2 C2 C3 119.7(2) . . ?
C14 C15 C16 120.8(3) . . ?
H15 C15 C16 119.58(19) . . ?
H15 C15 C14 119.58(17) . . ?
C34 C25 C26 118.8(2) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 C34 119.96(19) . . ?
C26 C27 C28 120.3(2) . . ?
H27 C27 C28 119.84(14) . . ?
H27 C27 C26 119.84(14) . . ?
H40 C40 C41 120.21(13) . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.21(13) . . ?
C9 C8 C17 118.1(2) . . ?
C7 C8 C17 120.4(2) . . ?
C7 C8 C9 121.4(3) . . ?
C33 C34 C25 123.02(19) . . ?
C29 C34 C25 118.94(19) . . ?
C29 C34 C33 118.0(2) . . ?
C40 C39 O3 116.5(2) . . ?
C38 C39 O3 123.9(2) . . ?
C38 C39 C40 119.6(2) . . ?
C4 C5 N1 122.9(4) . . ?
H5 C5 N1 118.6(3) . . ?
H5 C5 C4 118.6(3) . . ?
H33 C33 C34 119.46(13) . . ?
C32 C33 C34 121.1(2) . . ?
C32 C33 H33 119.46(14) . . ?
C34 C29 C28 119.3(2) . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 C34 119.2(2) . . ?
C25 C24 C23 127.1(2) . . ?
H24 C24 C23 116.46(13) . . ?
H24 C24 C25 116.46(11) . . ?
C13 C12 C17 119.4(2) . . ?
C11 C12 C17 120.4(2) . . ?
C11 C12 C13 120.2(2) . . ?
H22 C22 N2 118.66(12) . . ?
C21 C22 N2 122.7(2) . . ?
C21 C22 H22 118.66(12) . . ?
C39 C38 C37 120.2(2) . . ?
H38 C38 C37 119.92(13) . . ?
H38 C38 C39 119.92(13) . . ?
H32 C32 C33 119.66(14) . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.66(14) . . ?
C2 C3 C4 116.2(3) . . ?
C6 C3 C4 124.8(3) . . ?
C6 C3 C2 119.0(3) . . ?
C13 C14 C15 119.7(2) . . ?
H14 C14 C15 120.14(17) . . ?
H14 C14 C13 120.14(17) . . ?
C14 C13 C12 121.3(2) . . ?
H13 C13 C12 119.36(16) . . ?
H13 C13 C14 119.36(17) . . ?
C22 C21 C20 120.9(2) . . ?
H21 C21 C20 119.56(12) . . ?
H21 C21 C22 119.56(12) . . ?
H30 C30 C29 119.62(14) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.62(15) . . ?
C10 C9 C8 122.9(3) . . ?
H9 C9 C8 118.55(17) . . ?
H9 C9 C10 118.55(17) . . ?
C30 C31 C32 120.2(2) . . ?
H31 C31 C32 119.90(14) . . ?
H31 C31 C30 119.90(15) . . ?
C6 C7 C8 124.9(3) . . ?
H7 C7 C8 117.55(16) . . ?
H7 C7 C6 117.55(16) . . ?
C11 C10 C9 120.1(3) . . ?
H10 C10 C9 119.96(17) . . ?
H10 C10 C11 119.96(17) . . ?
C7 C6 C3 127.9(3) . . ?
H6a C6 C3 116.07(16) . . ?
H6a C6 C7 116.07(16) . . ?
C10 C11 C12 120.0(3) . . ?
H11 C11 C12 120.00(16) . . ?
H11 C11 C10 120.00(17) . . ?
C1a N1a Zn1 119(2) . . ?
C5a N1a Zn1 119(2) . . ?
C5a N1a C1a 119.9(14) . . ?
C2a C1a N1a 119.8(14) . . ?
H1a C1a N1a 120.1(12) . . ?
H1a C1a C2a 120.1(13) . . ?
C8a C17a C16a 120.0 . . ?
C12a C17a C16a 120.0 . . ?
C12a C17a C8a 120.0 . . ?
C15a C16a C17a 120.0 . . ?
H16a C16a C17a 120.0(4) . . ?
H16a C16a C15a 120.0(4) . . ?
C3a C4a C5a 120.8(14) . . ?
H4a C4a C5a 119.6(13) . . ?
H4a C4a C3a 119.6(12) . . ?
C3a C2a C1a 120.5(13) . . ?
H2a C2a C1a 119.8(13) . . ?
H2a C2a C3a 119.8(11) . . ?
C14a C15a C16a 120.000000000(18) . . ?
H15a C15a C16a 120.0(4) . . ?
H15a C15a C14a 120.0(4) . . ?
C9a C8a C17a 120.0 . . ?
C7a C8a C17a 119.3(10) . . ?
C7a C8a C9a 118.9(10) . . ?
C4a C5a N1a 119.8(14) . . ?
H5a C5a N1a 120.1(12) . . ?
H5a C5a C4a 120.1(13) . . ?
C13a C12a C17a 120.0 . . ?
C11a C12a C17a 120.0 . . ?
C11a C12a C13a 120.0 . . ?
C2a C3a C4a 119.1(13) . . ?
C6a C3a C4a 122.0(15) . . ?
C6a C3a C2a 117.3(14) . . ?
C13a C14a C15a 120.0 . . ?
H14a C14a C15a 120.0(4) . . ?
H14a C14a C13a 120.0(4) . . ?
C14a C13a C12a 120.0 . . ?
H13a C13a C12a 120.0(4) . . ?
H13a C13a C14a 120.0(4) . . ?
C10a C9a C8a 120.0 . . ?
H9a C9a C8a 120.0(4) . . ?
H9a C9a C10a 120.0(4) . . ?
C6a C7a C8a 120.7(12) . . ?
C6a C7a C8a 116.3(12) 3_666 . ?
H7a C7a C8a 109.4(9) . . ?
H7a C7a C6a 109.4(7) . . ?
H7a C7a C6a 109.4(7) . 3_666 ?
C11a C10a C9a 120.0 . . ?
H10a C10a C9a 120.0(4) . . ?
H10a C10a C11a 120.0(4) . . ?
C7a C6a C3a 117.9(11) . . ?
C7a C6a C3a 114.3(10) 3_666 . ?
H6aa C6a C3a 111.1(7) . . ?
H6aa C6a C7a 111.1(7) . . ?
H6aa C6a C7a 111.1(7) . 3_666 ?
C10a C11a C12a 120.0 . . ?
H11a C11a C12a 120.0 . . ?
H11a C11a C10a 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C35 O1 1.96(15) . . . . ?
Zn1 O2 C35 C36 -176.26(13) . . . . ?
Zn1 O4 C42 O5 13.4(2) . . . . ?
Zn1 O4 C42 C43 -164.6(2) . . . . ?
Zn1 N1 C1 C2 -178.9(3) . . . . ?
Zn1 N1 C5 C4 178.1(3) . . . . ?
Zn1 N2 C18 C19 174.07(16) . . . . ?
Zn1 N2 C22 C21 -173.57(18) . . . . ?
Zn1 N1a C1a C2a 164.0(12) . . . . ?
Zn1 N1a C5a C4a -162.8(12) . . . . ?
O2 C35 C36 C37 163.96(17) . . . . ?
O2 C35 C36 C41 -13.8(2) . . . . ?
O5 C42 C43 C48 22.0(2) . . . . ?
O5 C42 C43 C44 -156.42(19) . . . . ?
O4 C42 C43 C48 -159.88(17) . . . . ?
O4 C42 C43 C44 21.7(2) . . . . ?
O6 C46 C47 C48 179.26(18) . . . . ?
O6 C46 C45 C44 178.98(19) . . . . ?
O1 C35 C36 C37 -14.3(2) . . . . ?
O1 C35 C36 C41 167.9(2) . . . . ?
N1 C1 C2 C3 0.8(7) . . . . ?
N1 C5 C4 C3 0.6(7) . . . . ?
N2 C18 C19 C20 -1.1(2) . . . . ?
N2 C22 C21 C20 -0.5(3) . . . . ?
O3 C39 C40 C41 -178.8(2) . . . . ?
O3 C39 C38 C37 178.2(2) . . . . ?
C42 C43 C48 C47 -178.27(18) . . . . ?
C42 C43 C44 C45 176.53(18) . . . . ?
C43 C48 C47 C46 1.6(2) . . . . ?
C43 C44 C45 C46 1.9(2) . . . . ?
C35 C36 C37 C38 -176.15(19) . . . . ?
C35 C36 C41 C40 175.65(19) . . . . ?
C19 C20 C23 C24 162.3(2) . . . . ?
C19 C20 C21 C22 -2.0(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 C6 179.1(5) . . . . ?
C36 C37 C38 C39 -0.2(2) . . . . ?
C36 C41 C40 C39 1.2(2) . . . . ?
C37 C38 C39 C40 -0.8(2) . . . . ?
C20 C23 C24 C25 178.40(19) . . . . ?
C41 C40 C39 C38 0.3(3) . . . . ?
C17 C16 C15 C14 2.1(4) . . . . ?
C17 C8 C9 C10 -1.6(3) . . . . ?
C17 C8 C7 C6 174.1(3) . . . . ?
C17 C12 C13 C14 2.0(3) . . . . ?
C17 C12 C11 C10 0.1(3) . . . . ?
C16 C15 C14 C13 -2.2(5) . . . . ?
C28 C27 C26 C25 -0.7(3) . . . . ?
C28 C29 C34 C25 -0.8(2) . . . . ?
C28 C29 C34 C33 179.3(2) . . . . ?
C28 C29 C30 C31 178.9(2) . . . . ?
C26 C25 C34 C33 -179.68(19) . . . . ?
C26 C25 C34 C29 0.4(2) . . . . ?
C26 C25 C24 C23 25.3(3) . . . . ?
C4 C3 C6 C7 7.7(4) . . . . ?
C23 C24 C25 C34 -154.9(2) . . . . ?
C2 C3 C6 C7 -172.0(3) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C25 C34 C33 C32 -177.5(2) . . . . ?
C25 C34 C29 C30 178.0(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C8 C7 C6 C3 178.5(3) . . . . ?
C34 C33 C32 C31 -1.0(3) . . . . ?
C34 C29 C30 C31 0.2(3) . . . . ?
C33 C32 C31 C30 -0.9(3) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
N1a C1a C2a C3a -2(3) . . . . ?
N1a C5a C4a C3a -1(3) . . . . ?
C1a C2a C3a C4a 3(3) . . . . ?
C1a C2a C3a C6a -163(2) . . . . ?
C17a C16a C15a C14a -0.0(15) . . . . ?
C17a C8a C9a C10a -0.0(15) . . . . ?
C17a C8a C7a C6a 171.5(9) . . . . ?
C17a C8a C7a C6a 64.0(11) . . . 3_666 ?
C17a C12a C13a C14a -0.0(13) . . . . ?
C17a C12a C11a C10a 0.0(8) . . . . ?
C16a C15a C14a C13a 0.0(13) . . . . ?
C4a C3a C6a C7a 43.4(18) . . . . ?
C4a C3a C6a C7a -60.0(18) . . . 3_666 ?
C2a C3a C6a C7a -151.3(14) . . . . ?
C2a C3a C6a C7a 105.3(15) . . . 3_666 ?
C15a C14a C13a C12a -0.0(8) . . . . ?
C8a C9a C10a C11a 0.0(8) . . . . ?
C8a C7a C6a C3a 121.2(15) . . . . ?
C8a C7a C6a C3a 4.2(14) . . 3_666 3_666 ?
C8a C7a C6a C7a -121.3(14) . . . 3_666 ?
C8a C7a C6a C7a 124.9(12) . . 3_666 3_666 ?
C12a C11a C10a C9a -0.0(15) . . . . ?
C3a C6a C7a C6a -117.6(12) . . . 3_666 ?
C3a C6a C7a C6a 120.7(11) . . 3_666 3_666 ?
C7a C6a C7a C6a -0.0(14) . . 3_666 3_666 ?
C7a C6a C7a C6a 0.0(13) . 3_666 3_666 . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C20 C22 C21 C18 1 1 1 1 0.0000 0.1000 0.0440
C22 C21 C18 N2 1 1 1 1 0.0000 0.1000 -0.0715
C21 C18 N2 C19 1 1 1 1 0.0000 0.1000 -0.0209
C4a C1a N1a C2a 1 1 1 1 0.0000 0.1000 0.0273
C5a C4a C1a N1a 1 1 1 1 0.0000 0.1000 -0.0601
C3a C5a C4a C1a 1 1 1 1 0.0000 0.1000 0.0167

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N2 C22 1 1.3900 0.0100 0.0360
C19 C18 1 1.3900 0.0100 0.0050
C18 N2 1 1.3900 0.0100 0.0390
C20 C19 1 1.3900 0.0100 -0.0063
C22 C21 1 1.3900 0.0100 0.0169
C21 C20 1 1.3900 0.0100 -0.0090
N1a C5a 1 1.3900 0.0100 -0.0004
C1a N1a 1 1.3900 0.0100 -0.0018
C4a C3a 1 1.3900 0.0100 0.0000
C2a C1a 1 1.3900 0.0100 -0.0020
C5a C4a 1 1.3900 0.0100 0.0037
C3a C2a 1 1.3900 0.0100 -0.0007

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N2 C21 1 1
C19 N2 1 1
C18 C22 1 1
C20 C18 1 1
C22 C20 1 1
C21 C19 1 1
N1a C4a 1 2
C1a C5a 1 2
C4a C2a 1 2
C2a N1a 1 2
C5a C3a 1 2
C3a C1a 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.3832 0.0364 0.0756
2 0.0200 2.4078 0.0061 0.0102

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N1a C1a 0.0010
N1a C5a 0.0010
C1a C2a 0.0010
C17a C16a 0.0010
C17a C8a 0.0010
C17a C12a 0.0010
C16a C15a 0.0010
C4a C5a 0.0010
C4a C3a 0.0010
C2a C3a 0.0010
C15a C14a 0.0010
C8a C9a 0.0010
C8a C7a 0.0010
C12a C13a 0.0010
C12a C11a 0.0010
C3a C6a 0.0010
C14a C13a 0.0010
C9a C10a 0.0010
C10a C11a 0.0010

