data_r100509f1
_audit_creation_date               2019-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_audit_update_record
;
????
;
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety           'C61 H39 Cl2 N5 O3 Zn'
_chemical_formula_sum              'C61 H39 Cl2 N5 O3 Zn'
_chemical_formula_weight           1026.32
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
 47.77840 -9.55739974976
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
 58.70970 1.30410003662
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,y,-z+1/2
 3 -x,-y,-z
 4 x,-y,z-1/2
 5 x+1/2,y+1/2,z
 6 -x+1/2,y+1/2,-z+1/2
 7 -x+1/2,-y+1/2,-z
 8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number        15
_cell_length_a                     28.166(6)
_cell_length_b                     17.330(4)
_cell_length_c                     26.363(5)
_cell_angle_alpha                  90
_cell_angle_beta                   117.96(3)
_cell_angle_gamma                  90
_cell_volume                       11366(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      12717
_cell_measurement_temperature      113(2)
_cell_measurement_theta_max        25.992
_cell_measurement_theta_min        2.351
_exptl_absorpt_coefficient_mu      0.573
_exptl_absorpt_correction_T_max    0.9283
_exptl_absorpt_correction_T_min    0.8636
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     crystalclear
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.1995
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         cube
_exptl_crystal_F_000               4230.3908
_exptl_crystal_recrystallization_method  ?
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.1
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents    0.0578
_diffrn_reflns_av_unetI/netI       0.0601
_diffrn_reflns_limit_h_max         34
_diffrn_reflns_limit_h_min         -34
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              40330
_diffrn_reflns_theta_full          25.0192
_diffrn_reflns_theta_max           25.02
_diffrn_reflns_theta_min           2.35
_diffrn_ambient_temperature        113
_diffrn_detector_area_resol_mean   7.31
_diffrn_measured_fraction_theta_full  0.9874
_diffrn_measured_fraction_theta_max  0.9874
_diffrn_measurement_device_type    'Bruker P4'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                29
_reflns_limit_h_min                -33
_reflns_limit_k_max                20
_reflns_limit_k_min                0
_reflns_limit_l_max                31
_reflns_limit_l_min                0
_reflns_number_gt                  8175
_reflns_number_total               9924
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         crystalclear
_computing_data_collection         'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction          crystalclear
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution      'XS (Sheldrick, 2008)'
_refine_diff_density_max           0.6959
_refine_diff_density_min           -0.6274
_refine_diff_density_rms           0.1370
_refine_ls_d_res_high              0.8403
_refine_ls_d_res_low               8.6650
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     1.0478
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      80
_refine_ls_number_parameters       670
_refine_ls_number_reflns           9924
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.0990
_refine_ls_R_factor_gt             0.0861
_refine_ls_restrained_S_all        1.0457
_refine_ls_shift/su_max            0.0116
_refine_ls_shift/su_mean           0.0016
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1263P)²+76.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2448
_refine_ls_wR_factor_ref           0.2556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O3 \\sim O3' \\sim C61 \\sim C61': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O3') \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C61')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O3(0.5) C61(0.5) H61a(0.5) H61b(0.5) H61c(0.5) O3'(0.5) C61'(0.5)
 H61d(0.5) H61e(0.5) H61f(0.5)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C46(H46)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56),
  C58(H58), C59(H59)
4.c Idealised Me refined as rotating group:
 C61(H61a,H61b,H61c), C61'(H61d,H61e,H61f)
;
_atom_sites_solution_primary       direct
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_disorder_group
 Zn1 Zn 0.35569(2) 0.72758(4) -0.02239(3) 0.0357(2) Uani 1.000000 . . .
 Cl1 Cl 0.49513(7) 1.20409(10) 0.17752(7) 0.0585(4) Uani 1.000000 . . .
 Cl2 Cl 0.46861(8) 0.89656(10) 0.13168(9) 0.0730(6) Uani 1.000000 . . .
 O1 O 0.34580(14) 1.0911(2) 0.05853(15) 0.0391(9) Uani 1.000000 . . .
 O2 O 0.55197(16) 1.2745(3) -0.0442(2) 0.0560(12) Uani 1.000000 . . .
 N1 N 0.36317(18) 0.7773(3) -0.0886(2) 0.0378(10) Uani 1.000000 . . .
 N2 N 0.36675(18) 0.6197(3) -0.0487(2) 0.0394(10) Uani 1.000000 . . .
 N3 N 0.33370(16) 0.6762(3) 0.03338(18) 0.0334(9) Uani 1.000000 . . .
 N4 N 0.33573(16) 0.8351(3) -0.00292(18) 0.0345(10) Uani 1.000000 . . .
 N5 N 0.39214(18) 1.0867(3) 0.11413(19) 0.0395(10) Uani 1.000000 . . .
 C1 C 0.3473(2) 0.9134(3) -0.0743(2) 0.0356(12) Uani 1.000000 . . .
 C2 C 0.3402(2) 0.9936(3) -0.0988(2) 0.0385(12) Uani 1.000000 . . .
 C3 C 0.2900(2) 1.0305(4) -0.1194(3) 0.0490(15) Uani 1.000000 . . .
 H3 H 0.2606(2) 1.0035(4) -0.1196(3) 0.0588(18) Uiso 1.000000 R . .
 C4 C 0.2831(3) 1.1062(4) -0.1394(3) 0.0514(15) Uani 1.000000 . . .
 H4 H 0.2493(3) 1.1309(4) -0.1522(3) 0.0617(18) Uiso 1.000000 R . .
 C5 C 0.3252(3) 1.1456(4) -0.1409(3) 0.0547(16) Uani 1.000000 . . .
 H5 H 0.3206(3) 1.1975(4) -0.1539(3) 0.0656(19) Uiso 1.000000 R . .
 C6 C 0.3740(3) 1.1088(4) -0.1234(3) 0.0493(15) Uani 1.000000 . . .
 H6 H 0.4028(3) 1.1351(4) -0.1252(3) 0.0591(17) Uiso 1.000000 R . .
 C7 C 0.3812(2) 1.0322(3) -0.1026(2) 0.0398(12) Uani 1.000000 . . .
 H7 H 0.4146(2) 1.0070(3) -0.0912(2) 0.0478(15) Uiso 1.000000 R . .
 C8 C 0.3573(2) 0.8538(3) -0.1037(2) 0.0363(12) Uani 1.000000 . . .
 C9 C 0.3658(2) 0.8645(3) -0.1531(2) 0.0410(13) Uani 1.000000 . . .
 H9 H 0.3630(2) 0.9114(3) -0.1729(2) 0.0492(15) Uiso 1.000000 R . .
 C10 C 0.3787(2) 0.7949(4) -0.1654(2) 0.0462(14) Uani 1.000000 . . .
 H10 H 0.3882(2) 0.7844(4) -0.1949(2) 0.0554(17) Uiso 1.000000 R . .
 C11 C 0.3758(2) 0.7388(4) -0.1269(2) 0.0406(13) Uani 1.000000 . . .
 C12 C 0.3854(2) 0.6599(3) -0.1271(2) 0.0392(12) Uani 1.000000 . . .
 C13 C 0.3992(3) 0.6315(4) -0.1724(3) 0.0482(14) Uani 1.000000 . . .
 C14 C 0.3625(3) 0.6318(5) -0.2291(3) 0.074(2) Uani 1.000000 . . .
 H14 H 0.3272(3) 0.6503(5) -0.2406(3) 0.089(3) Uiso 1.000000 R . .
 C15 C 0.3761(4) 0.6052(6) -0.2710(4) 0.087(3) Uani 1.000000 . . .
 H15 H 0.3502(4) 0.6068(6) -0.3104(4) 0.104(3) Uiso 1.000000 R . .
 C16 C 0.4258(4) 0.5773(6) -0.2553(4) 0.087(3) Uani 1.000000 . . .
 H16 H 0.4344(4) 0.5568(6) -0.2834(4) 0.104(3) Uiso 1.000000 R . .
 C17 C 0.4649(3) 0.5788(6) -0.1972(4) 0.086(3) Uani 1.000000 . . .
 H17 H 0.5003(3) 0.5610(6) -0.1861(4) 0.103(3) Uiso 1.000000 R . .
 C18 C 0.4517(3) 0.6060(5) -0.1562(3) 0.066(2) Uani 1.000000 . . .
 H18 H 0.4782(3) 0.6075(5) -0.1170(3) 0.079(2) Uiso 1.000000 R . .
 C19 C 0.3806(2) 0.6042(4) -0.0911(3) 0.0429(13) Uani 1.000000 . . .
 C20 C 0.3847(2) 0.5228(4) -0.0959(3) 0.0464(14) Uani 1.000000 . . .
 H20 H 0.3943(2) 0.4969(4) -0.1215(3) 0.0557(17) Uiso 1.000000 R . .
 C21 C 0.3726(2) 0.4897(4) -0.0575(3) 0.0467(14) Uani 1.000000 . . .
 H21 H 0.3716(2) 0.4358(4) -0.0513(3) 0.0561(17) Uiso 1.000000 R . .
 C22 C 0.3614(2) 0.5501(3) -0.0273(3) 0.0413(13) Uani 1.000000 . . .
 C23 C 0.3454(2) 0.5387(3) 0.0152(2) 0.0357(12) Uani 1.000000 . . .
 C24 C 0.3420(2) 0.4576(3) 0.0333(2) 0.0402(12) Uani 1.000000 . . .
 C25 C 0.3893(3) 0.4161(4) 0.0656(3) 0.0556(16) Uani 1.000000 . . .
 H25 H 0.4231(3) 0.4387(4) 0.0747(3) 0.067(2) Uiso 1.000000 R . .
 C26 C 0.3871(3) 0.3418(4) 0.0845(3) 0.0640(19) Uani 1.000000 . . .
 H26 H 0.4195(3) 0.3142(4) 0.1068(3) 0.077(2) Uiso 1.000000 R . .
 C27 C 0.3393(4) 0.3086(4) 0.0715(3) 0.067(2) Uani 1.000000 . . .
 H27 H 0.3383(4) 0.2575(4) 0.0841(3) 0.081(2) Uiso 1.000000 R . .
 C28 C 0.2915(3) 0.3490(4) 0.0395(4) 0.076(2) Uani 1.000000 . . .
 H28 H 0.2580(3) 0.3260(4) 0.0311(4) 0.091(3) Uiso 1.000000 R . .
 C29 C 0.2930(3) 0.4227(4) 0.0200(4) 0.066(2) Uani 1.000000 . . .
 H29 H 0.2604(3) 0.4497(4) -0.0026(4) 0.079(2) Uiso 1.000000 R . .
 C30 C 0.3320(2) 0.5986(3) 0.0430(2) 0.0354(11) Uani 1.000000 . . .
 C31 C 0.3155(2) 0.5877(3) 0.0861(3) 0.0426(13) Uani 1.000000 . . .
 H31 H 0.3115(2) 0.5395(3) 0.1009(3) 0.0511(16) Uiso 1.000000 R . .
 C32 C 0.3069(2) 0.6574(3) 0.1022(2) 0.0406(13) Uani 1.000000 . . .
 H32 H 0.2947(2) 0.6676(3) 0.1295(2) 0.0488(15) Uiso 1.000000 R . .
 C33 C 0.3196(2) 0.7144(3) 0.0703(2) 0.0348(11) Uani 1.000000 . . .
 C34 C 0.3190(2) 0.7936(3) 0.0771(2) 0.0349(11) Uani 1.000000 . . .
 C35 C 0.3096(2) 0.8224(3) 0.1253(2) 0.0349(11) Uani 1.000000 . . .
 C36 C 0.3451(2) 0.8031(4) 0.1818(2) 0.0426(13) Uani 1.000000 . . .
 H36 H 0.3754(2) 0.7713(4) 0.1903(2) 0.0511(16) Uiso 1.000000 R . .
 C37 C 0.3356(3) 0.8308(4) 0.2260(3) 0.0521(15) Uani 1.000000 . . .
 H37 H 0.3600(3) 0.8178(4) 0.2646(3) 0.0625(19) Uiso 1.000000 R . .
 C38 C 0.2920(2) 0.8764(4) 0.2150(3) 0.0500(15) Uani 1.000000 . . .
 H38 H 0.2857(2) 0.8942(4) 0.2455(3) 0.0599(18) Uiso 1.000000 R . .
 C39 C 0.2577(2) 0.8957(4) 0.1594(3) 0.0482(14) Uani 1.000000 . . .
 H39 H 0.2278(2) 0.9281(4) 0.1515(3) 0.0578(17) Uiso 1.000000 R . .
 C40 C 0.2655(2) 0.8691(3) 0.1145(2) 0.0421(13) Uani 1.000000 . . .
 H40 H 0.2408(2) 0.8827(3) 0.0761(2) 0.0505(16) Uiso 1.000000 R . .
 C41 C 0.32764(19) 0.8493(3) 0.0430(2) 0.0314(11) Uani 1.000000 . . .
 C42 C 0.3306(2) 0.9318(3) 0.0537(2) 0.0361(12) Uani 1.000000 . . .
 H42 H 0.3265(2) 0.9567(3) 0.0836(2) 0.0433(14) Uiso 1.000000 R . .
 C43 C 0.34023(19) 0.9669(3) 0.0132(2) 0.0336(11) Uani 1.000000 . . .
 C44 C 0.3418(2) 0.9045(3) -0.0243(2) 0.0347(11) Uani 1.000000 . . .
 C45 C 0.3582(2) 1.0498(3) 0.0176(2) 0.0357(12) Uani 1.000000 . . .
 H45 H 0.3414(2) 1.0755(3) -0.0208(2) 0.0428(14) Uiso 1.000000 R . .
 C46 C 0.4199(2) 1.0524(3) 0.0454(2) 0.0388(12) Uani 1.000000 . . .
 H46 H 0.4342(2) 1.0015(3) 0.0407(2) 0.0465(15) Uiso 1.000000 R . .
 C47 C 0.4322(2) 1.0636(3) 0.1081(2) 0.0364(12) Uani 1.000000 . . .
 C48 C 0.4854(2) 1.0495(4) 0.1584(2) 0.0445(14) Uani 1.000000 . . .
 C49 C 0.5174(2) 1.1100(4) 0.1937(2) 0.0466(14) Uani 1.000000 . . .
 C50 C 0.5655(2) 1.0956(5) 0.2414(3) 0.0587(19) Uani 1.000000 . . .
 H50 H 0.5860(2) 1.1369(5) 0.2654(3) 0.070(2) Uiso 1.000000 R . .
 C51 C 0.5843(2) 1.0194(5) 0.2546(3) 0.0598(18) Uani 1.000000 . . .
 H51 H 0.6179(2) 1.0097(5) 0.2875(3) 0.072(2) Uiso 1.000000 R . .
 C52 C 0.5554(3) 0.9593(4) 0.2214(3) 0.0564(17) Uani 1.000000 . . .
 H52 H 0.5686(3) 0.9080(4) 0.2306(3) 0.068(2) Uiso 1.000000 R . .
 C53 C 0.5055(2) 0.9743(4) 0.1727(3) 0.0512(15) Uani 1.000000 . . .
 C54 C 0.4447(2) 1.1178(3) 0.0268(2) 0.0362(12) Uani 1.000000 . . .
 C55 C 0.4231(2) 1.1925(3) 0.0145(3) 0.0409(13) Uani 1.000000 . . .
 H55 H 0.3928(2) 1.2046(3) 0.0198(3) 0.0491(15) Uiso 1.000000 R . .
 C56 C 0.4449(2) 1.2482(3) -0.0048(3) 0.0439(13) Uani 1.000000 . . .
 H56 H 0.4295(2) 1.2984(3) -0.0129(3) 0.0526(16) Uiso 1.000000 R . .
 C57 C 0.4889(2) 1.2322(4) -0.0126(3) 0.0444(14) Uani 1.000000 . . .
 C58 C 0.5125(2) 1.1583(4) 0.0015(3) 0.0448(14) Uani 1.000000 . . .
 H58 H 0.5435(2) 1.1469(4) -0.0026(3) 0.0537(16) Uiso 1.000000 R . .
 C59 C 0.4905(2) 1.1029(3) 0.0213(2) 0.0384(12) Uani 1.000000 . . .
 H59 H 0.5068(2) 1.0534(3) 0.0313(2) 0.0461(14) Uiso 1.000000 R . .
 C60 C 0.5133(2) 1.2865(4) -0.0360(3) 0.0536(16) Uani 1.000000 . . .
 O3 O 0.4901(4) 1.3630(7) -0.0391(5) 0.042(2) Uani 0.500000 . U 1
 C61 C 0.5089(6) 1.4262(9) -0.0602(7) 0.048(3) Uani 0.500000 . U 1
 O3' O 0.4843(6) 1.3481(9) -0.0580(6) 0.067(4) Uani 0.500000 . U 2
 C61' C 0.5083(8) 1.4060(12) -0.0791(9) 0.073(4) Uani 0.500000 . U 2
 H61a H 0.503(4) 1.414(2) -0.0991(18) 0.072(5) Uiso 0.500000 GR . 1
 H61b H 0.489(3) 1.4731(15) -0.061(4) 0.072(5) Uiso 0.500000 GR . 1
 H61c H 0.5473(9) 1.434(4) -0.035(2) 0.072(5) Uiso 0.500000 GR . 1
 H61d H 0.4819(17) 1.422(5) -0.118(2) 0.109(7) Uiso 0.500000 GR . 2
 H61e H 0.519(5) 1.451(3) -0.053(3) 0.109(7) Uiso 0.500000 GR . 2
 H61f H 0.540(3) 1.384(3) -0.080(5) 0.109(7) Uiso 0.500000 GR . 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 2.359(4) 3_675 ?
 Zn1 N1 2.045(4) . ?
 Zn1 N2 2.067(5) . ?
 Zn1 N3 2.048(4) . ?
 Zn1 N4 2.079(4) . ?
 Cl1 C49 1.727(7) . ?
 Cl2 C53 1.736(7) . ?
 O1 N5 1.436(6) . ?
 O1 C45 1.468(6) . ?
 O2 C60 1.224(7) . ?
 N1 C8 1.370(7) . ?
 N1 C11 1.390(7) . ?
 N2 C19 1.371(7) . ?
 N2 C22 1.369(7) . ?
 N3 C30 1.374(7) . ?
 N3 C33 1.380(7) . ?
 N4 C41 1.356(7) . ?
 N4 C44 1.372(7) . ?
 N5 C47 1.275(7) . ?
 C1 C2 1.507(8) . ?
 C1 C8 1.396(8) . ?
 C1 C44 1.405(7) . ?
 C2 C3 1.407(8) . ?
 C2 C7 1.378(8) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.394(9) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.384(9) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.384(9) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.414(8) . ?
 C7 H7 0.9500 . ?
 C8 C9 1.445(7) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.343(9) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.435(8) . ?
 C11 C12 1.394(8) . ?
 C12 C13 1.501(8) . ?
 C12 C19 1.404(8) . ?
 C13 C14 1.361(10) . ?
 C13 C18 1.406(9) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.405(10) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.351(11) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.407(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.378(10) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.426(9) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.339(8) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.438(8) . ?
 C22 C23 1.403(8) . ?
 C23 C24 1.501(8) . ?
 C23 C30 1.420(7) . ?
 C24 C25 1.399(8) . ?
 C24 C29 1.392(9) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.392(10) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.352(11) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.398(11) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.385(9) . ?
 C29 H29 0.9500 . ?
 C30 C31 1.428(8) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.341(8) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.447(7) . ?
 C33 C34 1.385(8) . ?
 C34 C35 1.501(7) . ?
 C34 C41 1.414(7) . ?
 C35 C36 1.390(8) . ?
 C35 C40 1.395(8) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.396(8) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.374(9) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.366(9) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.382(8) . ?
 C40 H40 0.9500 . ?
 C41 C42 1.451(7) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.364(7) . ?
 C43 C44 1.480(8) . ?
 C43 C45 1.510(7) . ?
 C45 H45 1.0000 . ?
 C45 C46 1.537(7) . ?
 C46 H46 1.0000 . ?
 C46 C47 1.535(8) . ?
 C46 C54 1.527(8) . ?
 C47 C48 1.484(8) . ?
 C48 C49 1.413(9) . ?
 C48 C53 1.400(9) . ?
 C49 C50 1.371(8) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.404(11) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.360(10) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.414(8) . ?
 C54 C55 1.401(8) . ?
 C54 C59 1.389(7) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.363(8) . ?
 C56 H56 0.9500 . ?
 C56 C57 1.378(8) . ?
 C57 C58 1.411(8) . ?
 C57 C60 1.459(8) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.372(8) . ?
 C59 H59 0.9500 . ?
 C60 O3 1.464(14) . ?
 C60 O3' 1.303(17) . ?
 O3 C61 1.434(18) . ?
 C61 H61a 0.9800 . ?
 C61 H61b 0.9800 . ?
 C61 H61c 0.9800 . ?
 O3' C61' 1.46(2) . ?
 C61' H61d 0.9800 . ?
 C61' H61e 0.9800 . ?
 C61' H61f 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N1 Zn1 O2 97.04(17) . 3_675 ?
 N2 Zn1 O2 87.04(17) . 3_675 ?
 N2 Zn1 N1 90.16(18) . . ?
 N3 Zn1 O2 93.35(16) . 3_675 ?
 N3 Zn1 N1 169.57(17) . . ?
 N3 Zn1 N2 89.51(17) . . ?
 N4 Zn1 O2 99.31(17) . 3_675 ?
 N4 Zn1 N1 88.92(18) . . ?
 N4 Zn1 N2 173.64(17) . . ?
 N4 Zn1 N3 90.26(17) . . ?
 C45 O1 N5 108.0(4) . . ?
 C60 O2 Zn1 129.4(5) . 3_675 ?
 C8 N1 Zn1 127.4(4) . . ?
 C11 N1 Zn1 125.6(4) . . ?
 C11 N1 C8 107.0(5) . . ?
 C19 N2 Zn1 126.5(4) . . ?
 C22 N2 Zn1 126.5(4) . . ?
 C22 N2 C19 107.0(5) . . ?
 C30 N3 Zn1 127.4(3) . . ?
 C33 N3 Zn1 125.5(4) . . ?
 C33 N3 C30 107.1(4) . . ?
 C41 N4 Zn1 124.2(3) . . ?
 C44 N4 Zn1 125.7(3) . . ?
 C44 N4 C41 108.3(4) . . ?
 C47 N5 O1 108.8(4) . . ?
 C8 C1 C2 117.7(5) . . ?
 C44 C1 C2 116.9(5) . . ?
 C44 C1 C8 125.3(5) . . ?
 C3 C2 C1 119.5(5) . . ?
 C7 C2 C1 122.1(5) . . ?
 C7 C2 C3 118.4(5) . . ?
 H3 C3 C2 119.6(4) . . ?
 C4 C3 C2 120.7(6) . . ?
 C4 C3 H3 119.6(4) . . ?
 H4 C4 C3 119.8(4) . . ?
 C5 C4 C3 120.4(6) . . ?
 C5 C4 H4 119.8(4) . . ?
 H5 C5 C4 120.2(4) . . ?
 C6 C5 C4 119.5(6) . . ?
 C6 C5 H5 120.2(4) . . ?
 H6 C6 C5 120.0(4) . . ?
 C7 C6 C5 120.1(6) . . ?
 C7 C6 H6 120.0(3) . . ?
 C6 C7 C2 120.7(5) . . ?
 H7 C7 C2 119.6(3) . . ?
 H7 C7 C6 119.6(3) . . ?
 C1 C8 N1 125.7(5) . . ?
 C9 C8 N1 109.7(5) . . ?
 C9 C8 C1 124.6(5) . . ?
 H9 C9 C8 126.8(3) . . ?
 C10 C9 C8 106.3(5) . . ?
 C10 C9 H9 126.8(3) . . ?
 H10 C10 C9 125.5(3) . . ?
 C11 C10 C9 109.1(5) . . ?
 C11 C10 H10 125.5(3) . . ?
 C10 C11 N1 107.9(5) . . ?
 C12 C11 N1 126.2(5) . . ?
 C12 C11 C10 125.9(5) . . ?
 C13 C12 C11 116.6(5) . . ?
 C19 C12 C11 126.2(5) . . ?
 C19 C12 C13 117.1(5) . . ?
 C14 C13 C12 121.8(6) . . ?
 C18 C13 C12 119.3(6) . . ?
 C18 C13 C14 118.9(6) . . ?
 H14 C14 C13 119.4(4) . . ?
 C15 C14 C13 121.1(7) . . ?
 C15 C14 H14 119.4(5) . . ?
 H15 C15 C14 119.9(5) . . ?
 C16 C15 C14 120.2(8) . . ?
 C16 C15 H15 119.9(5) . . ?
 H16 C16 C15 120.2(5) . . ?
 C17 C16 C15 119.7(7) . . ?
 C17 C16 H16 120.2(4) . . ?
 H17 C17 C16 120.0(4) . . ?
 C18 C17 C16 120.1(7) . . ?
 C18 C17 H17 120.0(5) . . ?
 C17 C18 C13 120.0(7) . . ?
 H18 C18 C13 120.0(4) . . ?
 H18 C18 C17 120.0(5) . . ?
 C12 C19 N2 124.9(5) . . ?
 C20 C19 N2 109.4(5) . . ?
 C20 C19 C12 125.6(5) . . ?
 H20 C20 C19 126.3(3) . . ?
 C21 C20 C19 107.3(5) . . ?
 C21 C20 H20 126.3(4) . . ?
 H21 C21 C20 126.1(4) . . ?
 C22 C21 C20 107.8(5) . . ?
 C22 C21 H21 126.1(3) . . ?
 C21 C22 N2 108.6(5) . . ?
 C23 C22 N2 126.3(5) . . ?
 C23 C22 C21 125.1(5) . . ?
 C24 C23 C22 118.6(5) . . ?
 C30 C23 C22 124.8(5) . . ?
 C30 C23 C24 116.6(5) . . ?
 C25 C24 C23 119.3(5) . . ?
 C29 C24 C23 122.0(5) . . ?
 C29 C24 C25 118.6(6) . . ?
 H25 C25 C24 119.9(4) . . ?
 C26 C25 C24 120.2(7) . . ?
 C26 C25 H25 119.9(4) . . ?
 H26 C26 C25 119.7(4) . . ?
 C27 C26 C25 120.7(7) . . ?
 C27 C26 H26 119.7(4) . . ?
 H27 C27 C26 119.9(4) . . ?
 C28 C27 C26 120.2(7) . . ?
 C28 C27 H27 119.9(4) . . ?
 H28 C28 C27 120.1(4) . . ?
 C29 C28 C27 119.8(7) . . ?
 C29 C28 H28 120.1(4) . . ?
 C28 C29 C24 120.4(7) . . ?
 H29 C29 C24 119.8(4) . . ?
 H29 C29 C28 119.8(4) . . ?
 C23 C30 N3 125.4(5) . . ?
 C31 C30 N3 109.2(5) . . ?
 C31 C30 C23 125.4(5) . . ?
 H31 C31 C30 126.1(3) . . ?
 C32 C31 C30 107.9(5) . . ?
 C32 C31 H31 126.1(3) . . ?
 H32 C32 C31 126.3(3) . . ?
 C33 C32 C31 107.5(5) . . ?
 C33 C32 H32 126.3(3) . . ?
 C32 C33 N3 108.3(5) . . ?
 C34 C33 N3 126.2(5) . . ?
 C34 C33 C32 125.4(5) . . ?
 C35 C34 C33 117.2(5) . . ?
 C41 C34 C33 125.3(5) . . ?
 C41 C34 C35 117.5(5) . . ?
 C36 C35 C34 120.3(5) . . ?
 C40 C35 C34 120.9(5) . . ?
 C40 C35 C36 118.8(5) . . ?
 H36 C36 C35 120.4(3) . . ?
 C37 C36 C35 119.3(5) . . ?
 C37 C36 H36 120.4(4) . . ?
 H37 C37 C36 119.2(4) . . ?
 C38 C37 C36 121.6(6) . . ?
 C38 C37 H37 119.2(4) . . ?
 H38 C38 C37 120.7(4) . . ?
 C39 C38 C37 118.6(6) . . ?
 C39 C38 H38 120.7(4) . . ?
 H39 C39 C38 119.3(4) . . ?
 C40 C39 C38 121.4(6) . . ?
 C40 C39 H39 119.3(3) . . ?
 C39 C40 C35 120.2(5) . . ?
 H40 C40 C35 119.9(3) . . ?
 H40 C40 C39 119.9(3) . . ?
 C34 C41 N4 126.4(5) . . ?
 C42 C41 N4 109.5(4) . . ?
 C42 C41 C34 124.0(5) . . ?
 H42 C42 C41 126.2(3) . . ?
 C43 C42 C41 107.5(5) . . ?
 C43 C42 H42 126.2(3) . . ?
 C44 C43 C42 106.1(5) . . ?
 C45 C43 C42 123.2(5) . . ?
 C45 C43 C44 129.2(5) . . ?
 C1 C44 N4 124.8(5) . . ?
 C43 C44 N4 108.5(4) . . ?
 C43 C44 C1 126.7(5) . . ?
 C43 C45 O1 109.5(4) . . ?
 H45 C45 O1 111.3(2) . . ?
 H45 C45 C43 111.3(3) . . ?
 C46 C45 O1 104.0(4) . . ?
 C46 C45 C43 109.2(4) . . ?
 C46 C45 H45 111.3(3) . . ?
 H46 C46 C45 110.2(3) . . ?
 C47 C46 C45 98.6(4) . . ?
 C47 C46 H46 110.2(3) . . ?
 C54 C46 C45 117.0(4) . . ?
 C54 C46 H46 110.2(3) . . ?
 C54 C46 C47 110.1(4) . . ?
 C46 C47 N5 114.2(5) . . ?
 C48 C47 N5 121.5(5) . . ?
 C48 C47 C46 124.4(5) . . ?
 C49 C48 C47 122.1(5) . . ?
 C53 C48 C47 120.4(5) . . ?
 C53 C48 C49 117.4(5) . . ?
 C48 C49 Cl1 119.5(4) . . ?
 C50 C49 Cl1 119.2(6) . . ?
 C50 C49 C48 121.3(6) . . ?
 H50 C50 C49 120.2(5) . . ?
 C51 C50 C49 119.6(7) . . ?
 C51 C50 H50 120.2(4) . . ?
 H51 C51 C50 119.4(4) . . ?
 C52 C51 C50 121.3(6) . . ?
 C52 C51 H51 119.4(4) . . ?
 H52 C52 C51 120.6(4) . . ?
 C53 C52 C51 118.9(6) . . ?
 C53 C52 H52 120.6(4) . . ?
 C48 C53 Cl2 120.4(4) . . ?
 C52 C53 Cl2 118.2(5) . . ?
 C52 C53 C48 121.4(6) . . ?
 C55 C54 C46 123.2(5) . . ?
 C59 C54 C46 118.8(5) . . ?
 C59 C54 C55 118.1(5) . . ?
 H55 C55 C54 119.4(3) . . ?
 C56 C55 C54 121.2(5) . . ?
 C56 C55 H55 119.4(3) . . ?
 H56 C56 C55 119.7(3) . . ?
 C57 C56 C55 120.5(6) . . ?
 C57 C56 H56 119.7(4) . . ?
 C58 C57 C56 119.2(5) . . ?
 C60 C57 C56 124.6(6) . . ?
 C60 C57 C58 116.1(5) . . ?
 H58 C58 C57 120.2(3) . . ?
 C59 C58 C57 119.6(5) . . ?
 C59 C58 H58 120.2(3) . . ?
 C58 C59 C54 121.2(5) . . ?
 H59 C59 C54 119.4(3) . . ?
 H59 C59 C58 119.4(3) . . ?
 C57 C60 O2 126.8(6) . . ?
 H61a C61 O3 109.5 . . ?
 H61b C61 O3 109.5 . . ?
 H61b C61 H61a 109.5 . . ?
 H61c C61 O3 109.5 . . ?
 H61c C61 H61a 109.5 . . ?
 H61c C61 H61b 109.5 . . ?
 H61d C61' O3' 109.5 . . ?
 H61e C61' O3' 109.5 . . ?
 H61e C61' H61d 109.5 . . ?
 H61f C61' O3' 109.5 . . ?
 H61f C61' H61d 109.5 . . ?
 H61f C61' H61e 109.5 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.151 0.250 677.5 121.1 ?
 2 0.000 -0.151 0.750 677.5 121.2 ?
 3 0.500 0.349 0.750 677.5 121.2 ?
 4 0.500 0.651 0.250 677.5 121.1 ?


_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _restr_U_iso_atom_site_label
  _restr_U_iso_weight_param
 O3 0.0100
 C61 0.0100
 O3' 0.0100
 C61' 0.0100

loop_
  _restr_U_similar_atom_site_label_1
  _restr_U_similar_atom_site_label_2
  _restr_U_similar_weight_param
 O3 C61 0.0100
 O3' C61' 0.0100

