# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ch18328
_database_code_depnum_ccdc_archive 'CCDC 2267695'
loop_
_audit_author_name
_audit_author_address
'National Central University'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BPZ23
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H64 N10 O6 S2 Zn'
_chemical_formula_sum            'C86 H64 N10 O6 S2 Zn'
_chemical_formula_weight         1462.96

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   64.830(3)
_cell_length_b                   14.2809(7)
_cell_length_c                   17.4314(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.233(2)
_cell_angle_gamma                90.00
_cell_volume                     16094.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.96

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54821
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.38
_reflns_number_total             14611
_reflns_number_gt                10266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14611
_refine_ls_number_parameters     996
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06878(6) 0.8411(3) 0.0976(2) 0.0552(9) Uani 1 1 d . . .
C2 C 0.06060(7) 0.7977(3) 0.1673(3) 0.0733(13) Uani 1 1 d . . .
H2A H 0.0722 0.7785 0.2032 0.110 Uiso 1 1 calc R . .
H2B H 0.0522 0.7427 0.1520 0.110 Uiso 1 1 calc R . .
H2C H 0.0520 0.8433 0.1924 0.110 Uiso 1 1 calc R . .
C3 C 0.05551(7) 0.8759(3) 0.0362(3) 0.0771(13) Uani 1 1 d . . .
H3 H 0.0410 0.8695 0.0374 0.092 Uiso 1 1 calc R . .
C4 C 0.06363(7) 0.9189(3) -0.0250(3) 0.0761(12) Uani 1 1 d . . .
H4 H 0.0548 0.9412 -0.0670 0.091 Uiso 1 1 calc R . .
C5 C 0.08468(6) 0.9291(3) -0.0246(2) 0.0575(10) Uani 1 1 d . . .
H5 H 0.0907 0.9611 -0.0652 0.069 Uiso 1 1 calc R . .
C6 C 0.09693(5) 0.8923(2) 0.03567(18) 0.0437(8) Uani 1 1 d . . .
C7 C 0.11975(5) 0.9008(2) 0.03890(17) 0.0414(8) Uani 1 1 d . . .
C8 C 0.12961(6) 0.9784(2) 0.01033(19) 0.0520(9) Uani 1 1 d . . .
H8 H 0.1218 1.0275 -0.0143 0.062 Uiso 1 1 calc R . .
C9 C 0.15098(6) 0.9832(3) 0.0182(2) 0.0579(10) Uani 1 1 d . . .
H9 H 0.1579 1.0363 -0.0006 0.069 Uiso 1 1 calc R . .
C10 C 0.16228(6) 0.9115(2) 0.0533(2) 0.0519(9) Uani 1 1 d . . .
H10 H 0.1769 0.9147 0.0595 0.062 Uiso 1 1 calc R . .
C11 C 0.15182(5) 0.8342(2) 0.07929(17) 0.0388(7) Uani 1 1 d . . .
C12 C 0.16181(5) 0.7533(2) 0.11623(17) 0.0399(7) Uani 1 1 d . . .
C13 C 0.18207(5) 0.6641(2) 0.1835(2) 0.0459(8) Uani 1 1 d . . .
C14 C 0.19776(6) 0.6246(3) 0.2334(2) 0.0560(10) Uani 1 1 d . . .
C15 C 0.21692(6) 0.6751(3) 0.2596(2) 0.0622(10) Uani 1 1 d . . .
C16 C 0.23414(8) 0.6400(4) 0.2964(3) 0.1025(18) Uani 1 1 d . . .
H16 H 0.2353 0.5761 0.3111 0.123 Uiso 1 1 calc R . .
C17 C 0.24989(9) 0.7028(5) 0.3111(4) 0.1073(19) Uani 1 1 d . . .
H17 H 0.2630 0.6862 0.3354 0.129 Uiso 1 1 calc R . .
C18 C 0.24511(7) 0.7882(4) 0.2884(3) 0.0759(13) Uani 1 1 d . . .
C19 C 0.25752(10) 0.8677(6) 0.2966(3) 0.105(2) Uani 1 1 d . . .
H19 H 0.2708 0.8618 0.3234 0.126 Uiso 1 1 calc R . .
C20 C 0.19388(6) 0.5353(3) 0.2604(2) 0.0668(11) Uani 1 1 d . . .
H20 H 0.2038 0.5072 0.2963 0.080 Uiso 1 1 calc R . .
C21 C 0.17630(6) 0.4857(3) 0.2374(2) 0.0586(10) Uani 1 1 d . . .
H21 H 0.1747 0.4244 0.2573 0.070 Uiso 1 1 calc R . .
C22 C 0.16077(5) 0.5211(2) 0.18641(19) 0.0461(8) Uani 1 1 d . . .
C23 C 0.16373(5) 0.6134(2) 0.16281(18) 0.0401(7) Uani 1 1 d . . .
C24 C 0.14263(5) 0.4633(2) 0.15870(17) 0.0395(7) Uani 1 1 d . . .
C25 C 0.13273(5) 0.4065(2) 0.20864(18) 0.0434(8) Uani 1 1 d . . .
H25 H 0.1371 0.4081 0.2619 0.052 Uiso 1 1 calc R . .
C26 C 0.11670(5) 0.3475(2) 0.18342(17) 0.0411(8) Uani 1 1 d . . .
H26 H 0.1099 0.3109 0.2195 0.049 Uiso 1 1 calc R . .
C27 C 0.11043(5) 0.3414(2) 0.10503(17) 0.0384(7) Uani 1 1 d . . .
C28 C 0.12001(5) 0.3989(2) 0.05567(18) 0.0455(8) Uani 1 1 d . . .
H28 H 0.1158 0.3976 0.0023 0.055 Uiso 1 1 calc R . .
C29 C 0.13574(5) 0.4590(2) 0.08195(18) 0.0446(8) Uani 1 1 d . . .
H29 H 0.1420 0.4982 0.0462 0.053 Uiso 1 1 calc R . .
C30 C 0.09208(5) 0.1951(2) 0.12647(19) 0.0436(8) Uani 1 1 d . . .
C31 C 0.10824(5) 0.1341(2) 0.14466(19) 0.0475(8) Uani 1 1 d . . .
H31 H 0.1212 0.1447 0.1242 0.057 Uiso 1 1 calc R . .
C32 C 0.10586(6) 0.0577(2) 0.19212(19) 0.0496(9) Uani 1 1 d . . .
H32 H 0.1172 0.0168 0.2045 0.059 Uiso 1 1 calc R . .
C33 C 0.08711(6) 0.0411(2) 0.22122(18) 0.0478(8) Uani 1 1 d . . .
C34 C 0.09966(7) -0.0924(3) 0.2911(2) 0.0663(11) Uani 1 1 d . . .
H34A H 0.0950 -0.1404 0.3260 0.099 Uiso 1 1 calc R . .
H34B H 0.1112 -0.0575 0.3167 0.099 Uiso 1 1 calc R . .
H34C H 0.1042 -0.1223 0.2446 0.099 Uiso 1 1 calc R . .
C35 C 0.07048(6) 0.0990(3) 0.2018(2) 0.0589(10) Uani 1 1 d . . .
H35 H 0.0574 0.0864 0.2210 0.071 Uiso 1 1 calc R . .
C36 C 0.07288(6) 0.1771(3) 0.1532(2) 0.0555(9) Uani 1 1 d . . .
H36 H 0.0615 0.2167 0.1392 0.067 Uiso 1 1 calc R . .
C37 C 0.08156(5) 0.2897(2) 0.01359(19) 0.0423(8) Uani 1 1 d . . .
C38 C 0.07566(7) 0.2148(3) -0.0333(2) 0.0617(11) Uani 1 1 d . . .
H38 H 0.0814 0.1547 -0.0220 0.074 Uiso 1 1 calc R . .
C39 C 0.06156(7) 0.2259(3) -0.0965(2) 0.0733(12) Uani 1 1 d . . .
H39 H 0.0575 0.1735 -0.1276 0.088 Uiso 1 1 calc R . .
C40 C 0.05355(6) 0.3121(3) -0.1138(2) 0.0571(10) Uani 1 1 d . . .
C41 C 0.02966(7) 0.4006(4) -0.1991(3) 0.0883(14) Uani 1 1 d . . .
H41A H 0.0207 0.3919 -0.2464 0.133 Uiso 1 1 calc R . .
H41B H 0.0400 0.4490 -0.2074 0.133 Uiso 1 1 calc R . .
H41C H 0.0213 0.4198 -0.1573 0.133 Uiso 1 1 calc R . .
C42 C 0.05876(5) 0.3875(3) -0.0676(2) 0.0507(9) Uani 1 1 d . . .
H42 H 0.0528 0.4473 -0.0786 0.061 Uiso 1 1 calc R . .
C43 C 0.07284(5) 0.3749(2) -0.00442(18) 0.0439(8) Uani 1 1 d . . .
H43 H 0.0765 0.4272 0.0274 0.053 Uiso 1 1 calc R . .
C44 C 0.15225(6) 0.8061(3) 0.2997(2) 0.0600(10) Uani 1 1 d . . .
C45 C 0.15586(7) 0.9020(3) 0.2686(3) 0.0769(13) Uani 1 1 d . . .
H45A H 0.1448 0.9175 0.2294 0.115 Uiso 1 1 calc R . .
H45B H 0.1692 0.9034 0.2456 0.115 Uiso 1 1 calc R . .
H45C H 0.1560 0.9478 0.3105 0.115 Uiso 1 1 calc R . .
C46 C 0.16633(7) 0.7708(4) 0.3564(3) 0.0794(13) Uani 1 1 d . . .
H46 H 0.1780 0.8068 0.3750 0.095 Uiso 1 1 calc R . .
C47 C 0.16306(8) 0.6821(4) 0.3853(3) 0.0964(16) Uani 1 1 d . . .
H47 H 0.1726 0.6558 0.4234 0.116 Uiso 1 1 calc R . .
C48 C 0.14570(6) 0.6324(3) 0.3576(2) 0.0646(11) Uani 1 1 d . . .
H48 H 0.1430 0.5718 0.3771 0.077 Uiso 1 1 calc R . .
C49 C 0.13250(5) 0.6721(2) 0.30162(18) 0.0446(8) Uani 1 1 d . . .
C50 C 0.11364(5) 0.6218(2) 0.27104(16) 0.0384(7) Uani 1 1 d . . .
C51 C 0.10304(5) 0.5624(2) 0.31793(17) 0.0438(8) Uani 1 1 d . . .
H51 H 0.1080 0.5527 0.3700 0.053 Uiso 1 1 calc R . .
C52 C 0.08550(5) 0.5182(2) 0.28856(18) 0.0467(8) Uani 1 1 d . . .
H52 H 0.0781 0.4784 0.3206 0.056 Uiso 1 1 calc R . .
C53 C 0.07851(5) 0.5310(2) 0.21344(17) 0.0403(7) Uani 1 1 d . . .
H53 H 0.0664 0.5000 0.1924 0.048 Uiso 1 1 calc R . .
C54 C 0.08957(4) 0.5908(2) 0.16862(17) 0.0341(7) Uani 1 1 d . . .
C55 C 0.08362(4) 0.6105(2) 0.08748(16) 0.0314(6) Uani 1 1 d . A .
C56 C 0.06625(4) 0.6387(2) -0.01800(16) 0.0313(6) Uani 1 1 d . A .
C57 C 0.05093(5) 0.6564(2) -0.07720(17) 0.0373(7) Uani 1 1 d . A .
C58 C 0.02907(5) 0.6381(2) -0.06883(18) 0.0447(8) Uani 1 1 d . . .
C59 C 0.02028(16) 0.5997(7) -0.0070(6) 0.051(3) Uani 0.50 1 d P A 1
H59 H 0.0280 0.5863 0.0402 0.061 Uiso 0.50 1 calc PR A 1
C60 C -0.00091(13) 0.5817(8) -0.0189(5) 0.059(2) Uani 0.50 1 d P A 1
H60 H -0.0088 0.5506 0.0171 0.071 Uiso 0.50 1 calc PR A 1
C59' C 0.01868(17) 0.6520(8) -0.0004(7) 0.056(3) Uani 0.50 1 d P A 2
H59' H 0.0256 0.6642 0.0484 0.067 Uiso 0.50 1 calc PR A 2
C60' C -0.00253(14) 0.6459(8) -0.0127(5) 0.065(3) Uani 0.50 1 d P A 2
H60' H -0.0119 0.6607 0.0250 0.078 Uiso 0.50 1 calc PR A 2
C61 C -0.00887(6) 0.6146(4) -0.0891(2) 0.0727(13) Uani 1 1 d . . .
C62 C -0.0292(5) 0.589(3) -0.120(2) 0.087(11) Uani 0.50 1 d P A 1
H62 H -0.0383 0.5635 -0.0855 0.104 Uiso 0.50 1 calc PR A 1
C62' C -0.0303(4) 0.615(3) -0.1210(19) 0.072(8) Uani 0.50 1 d P A 2
H62' H -0.0405 0.6082 -0.0849 0.087 Uiso 0.50 1 calc PR A 2
C63 C 0.05775(5) 0.6959(2) -0.14454(17) 0.0375(7) Uani 1 1 d . . .
H63 H 0.0479 0.7087 -0.1863 0.045 Uiso 1 1 calc R A .
C64 C 0.07843(5) 0.7169(2) -0.15232(17) 0.0369(7) Uani 1 1 d . A .
H64 H 0.0821 0.7434 -0.1994 0.044 Uiso 1 1 calc R . .
C65 C 0.09407(5) 0.7011(2) -0.09463(16) 0.0330(7) Uani 1 1 d . . .
C66 C 0.08733(4) 0.6633(2) -0.02588(16) 0.0316(6) Uani 1 1 d . A .
C67 C 0.11591(4) 0.7207(2) -0.10569(16) 0.0330(7) Uani 1 1 d . A .
C68 C 0.12192(5) 0.7974(2) -0.14817(17) 0.0401(8) Uani 1 1 d . . .
H68 H 0.1117 0.8410 -0.1670 0.048 Uiso 1 1 calc R A .
C69 C 0.14209(5) 0.8121(2) -0.16368(18) 0.0424(8) Uani 1 1 d . A .
H69 H 0.1454 0.8649 -0.1936 0.051 Uiso 1 1 calc R . .
C70 C 0.15781(5) 0.7515(3) -0.13666(18) 0.0461(8) Uani 1 1 d . . .
C71 C 0.15230(5) 0.6754(2) -0.09146(19) 0.0442(8) Uani 1 1 d . A .
H71 H 0.1627 0.6335 -0.0710 0.053 Uiso 1 1 calc R . .
C72 C 0.13186(5) 0.6610(2) -0.07651(17) 0.0363(7) Uani 1 1 d . . .
H72 H 0.1285 0.6092 -0.0456 0.044 Uiso 1 1 calc R A .
C73 C 0.18292(7) 0.8207(5) -0.2143(5) 0.0531(17) Uani 0.70 1 d PD A 1
C74 C 0.17520(9) 0.7959(4) -0.2880(5) 0.0523(15) Uani 0.70 1 d PD A 1
H74 H 0.1653 0.7467 -0.2945 0.063 Uiso 0.70 1 calc PR A 1
C75 C 0.18156(8) 0.8410(4) -0.3513(4) 0.0539(13) Uani 0.70 1 d PD A 1
H75 H 0.1761 0.8234 -0.4012 0.065 Uiso 0.70 1 calc PR A 1
C76 C 0.19595(8) 0.9120(3) -0.3428(3) 0.0416(11) Uani 0.70 1 d PD A 1
C77 C 0.21647(8) 1.0277(5) -0.4000(4) 0.0749(19) Uani 0.70 1 d P A 1
H77A H 0.2191 1.0515 -0.4511 0.112 Uiso 0.70 1 calc PR A 1
H77B H 0.2294 1.0040 -0.3745 0.112 Uiso 0.70 1 calc PR A 1
H77C H 0.2111 1.0784 -0.3692 0.112 Uiso 0.70 1 calc PR A 1
C78 C 0.20301(7) 0.9393(4) -0.2676(3) 0.0539(14) Uani 0.70 1 d PD A 1
H78 H 0.2124 0.9900 -0.2603 0.065 Uiso 0.70 1 calc PR A 1
C79 C 0.19629(8) 0.8924(4) -0.2036(4) 0.0566(14) Uani 0.70 1 d PD A 1
H79 H 0.2011 0.9110 -0.1531 0.068 Uiso 0.70 1 calc PR A 1
C73' C 0.1829 0.8064 -0.2334 0.031(5) Uiso 0.30 1 d PD A 2
C74' C 0.1730 0.7790 -0.3093 0.047(6) Uiso 0.30 1 d PD A 2
H74' H 0.1629 0.7307 -0.3102 0.056 Uiso 0.30 1 calc PR A 2
C75' C 0.1772 0.8168 -0.3773 0.066(6) Uiso 0.30 1 d PD A 2
H75' H 0.1699 0.7978 -0.4239 0.079 Uiso 0.30 1 calc PR A 2
C76' C 0.1922 0.8832 -0.3765 0.080(6) Uiso 0.30 1 d PD A 2
C77' C 0.2120(4) 0.982(2) -0.4533(17) 0.159(10) Uiso 0.30 1 d P A 2
H77D H 0.2136 1.0045 -0.5056 0.239 Uiso 0.30 1 calc PR A 2
H77E H 0.2250 0.9523 -0.4331 0.239 Uiso 0.30 1 calc PR A 2
H77F H 0.2088 1.0345 -0.4203 0.239 Uiso 0.30 1 calc PR A 2
C78' C 0.2013 0.9221 -0.3123 0.068(8) Uiso 0.30 1 d PD A 2
H78' H 0.2095 0.9771 -0.3148 0.082 Uiso 0.30 1 calc PR A 2
C79' C 0.1981 0.8754 -0.2356 0.062(5) Uiso 0.30 1 d PD A 2
H79' H 0.2063 0.8928 -0.1903 0.074 Uiso 0.30 1 calc PR A 2
C80 C 0.19555(5) 0.7265(3) -0.1092(2) 0.0516(9) Uani 1 1 d . . .
C81 C 0.21040(6) 0.6774(3) -0.1442(2) 0.0548(9) Uani 1 1 d . A .
H81 H 0.2091 0.6683 -0.1983 0.066 Uiso 1 1 calc R . .
C82 C 0.22729(6) 0.6410(3) -0.1014(2) 0.0592(10) Uani 1 1 d . . .
H82 H 0.2376 0.6076 -0.1263 0.071 Uiso 1 1 calc R A .
C83 C 0.22936(5) 0.6530(3) -0.0222(2) 0.0517(9) Uani 1 1 d . A .
C84 C 0.24872(6) 0.6200(3) 0.0952(2) 0.0743(12) Uani 1 1 d . A .
H84A H 0.2614 0.5876 0.1147 0.111 Uiso 1 1 calc R . .
H84B H 0.2368 0.5917 0.1176 0.111 Uiso 1 1 calc R . .
H84C H 0.2497 0.6863 0.1096 0.111 Uiso 1 1 calc R . .
C85 C 0.21442(6) 0.7026(3) 0.0128(2) 0.0578(10) Uani 1 1 d . . .
H85 H 0.2156 0.7124 0.0669 0.069 Uiso 1 1 calc R A .
C86 C 0.19768(6) 0.7380(3) -0.0315(2) 0.0619(10) Uani 1 1 d . A .
H86 H 0.1873 0.7714 -0.0070 0.074 Uiso 1 1 calc R . .
N1 N 0.08933(4) 0.84789(18) 0.09516(16) 0.0466(7) Uani 1 1 d . . .
N2 N 0.13094(4) 0.83013(17) 0.07205(14) 0.0375(6) Uani 1 1 d . . .
N3 N 0.15072(4) 0.67273(17) 0.11849(14) 0.0367(6) Uani 1 1 d . . .
N4 N 0.18072(4) 0.7530(2) 0.15259(15) 0.0448(7) Uani 1 1 d . . .
N5 N 0.09511(5) 0.27581(19) 0.08029(16) 0.0471(7) Uani 1 1 d . . .
N6 N 0.13580(4) 0.7569(2) 0.27102(16) 0.0481(7) Uani 1 1 d . . .
N7 N 0.10670(4) 0.63458(17) 0.19756(13) 0.0349(6) Uani 1 1 d . . .
N8 N 0.09814(3) 0.64497(16) 0.04326(13) 0.0300(5) Uani 1 1 d . . .
N9 N 0.06437(4) 0.60368(17) 0.05526(13) 0.0360(6) Uani 1 1 d . . .
N10 N 0.17818(4) 0.7655(2) -0.15540(19) 0.0617(8) Uani 1 1 d D A .
O1 O 0.25231(7) 0.9452(4) 0.2711(3) 0.1203(15) Uani 1 1 d . . .
O2 O 0.08309(4) -0.02997(17) 0.27064(14) 0.0638(7) Uani 1 1 d . . .
O3 O 0.03988(5) 0.3149(2) -0.17917(18) 0.0900(10) Uani 1 1 d . . .
O4 O -0.0360(3) 0.598(2) -0.1903(15) 0.101(8) Uani 0.50 1 d P A 1
O4' O -0.03609(19) 0.6212(19) -0.1813(11) 0.065(4) Uani 0.50 1 d P A 2
O5 O 0.20184(5) 0.9547(2) -0.4074(2) 0.0568(10) Uani 0.70 1 d P A 1
O5' O 0.19580(19) 0.9154(9) -0.4548(7) 0.099(4) Uiso 0.30 1 d P A 2
O6 O 0.24639(4) 0.6121(2) 0.01525(16) 0.0703(8) Uani 1 1 d . . .
S1 S 0.220081(16) 0.79092(8) 0.24269(7) 0.0701(3) Uani 1 1 d . . .
S2 S 0.011007(13) 0.63716(7) -0.14528(5) 0.0533(3) Uani 1 1 d . A .
Zn1 Zn 0.120675(5) 0.70319(2) 0.110267(19) 0.03465(13) Uani 1 1 d . A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(4) . ?
C1 C3 1.412(6) . ?
C1 C2 1.496(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 N1 1.340(4) . ?
C6 C7 1.481(5) . ?
C7 N2 1.348(4) . ?
C7 C8 1.390(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.352(4) . ?
C11 C12 1.451(5) . ?
C12 N4 1.337(4) . ?
C12 N3 1.359(4) . ?
C13 N4 1.380(4) . ?
C13 C14 1.407(5) . ?
C13 C23 1.416(4) . ?
C14 C20 1.389(5) . ?
C14 C15 1.478(5) . ?
C15 C16 1.343(6) . ?
C15 S1 1.695(4) . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.312(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(8) . ?
C18 S1 1.755(5) . ?
C19 O1 1.230(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C24 1.488(4) . ?
C23 N3 1.388(4) . ?
C24 C29 1.380(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(4) . ?
C27 N5 1.410(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 C36 1.386(5) . ?
C30 N5 1.427(4) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 O2 1.368(4) . ?
C33 C35 1.381(5) . ?
C34 O2 1.421(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.416(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C43 1.368(4) . ?
C37 C38 1.383(5) . ?
C37 N5 1.419(4) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(5) . ?
C39 H39 0.9500 . ?
C40 C42 1.372(5) . ?
C40 O3 1.391(4) . ?
C41 O3 1.423(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 N6 1.343(5) . ?
C44 C46 1.389(6) . ?
C44 C45 1.498(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.385(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(5) . ?
C48 H48 0.9500 . ?
C49 N6 1.346(4) . ?
C49 C50 1.483(5) . ?
C50 N7 1.338(4) . ?
C50 C51 1.394(4) . ?
C51 C52 1.367(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(4) . ?
C53 H53 0.9500 . ?
C54 N7 1.341(4) . ?
C54 C55 1.466(4) . ?
C55 N9 1.334(4) . ?
C55 N8 1.353(3) . ?
C56 N9 1.385(3) . ?
C56 C57 1.401(4) . ?
C56 C66 1.428(4) . ?
C57 C63 1.403(4) . ?
C57 C58 1.459(4) . ?
C58 C59 1.371(11) . ?
C58 C59' 1.426(11) . ?
C58 S2 1.708(3) . ?
C59 C60 1.398(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(10) . ?
C60 H60 0.9500 . ?
C59' C60' 1.379(14) . ?
C59' H59' 0.9500 . ?
C60' C61 1.435(11) . ?
C60' H60' 0.9500 . ?
C61 C62 1.43(4) . ?
C61 C62' 1.46(3) . ?
C61 S2 1.706(4) . ?
C62 O4 1.28(5) . ?
C62 H62 0.9500 . ?
C62' O4' 1.09(4) . ?
C62' H62' 0.9500 . ?
C63 C64 1.390(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.412(4) . ?
C65 C67 1.470(4) . ?
C66 N8 1.374(4) . ?
C67 C68 1.394(4) . ?
C67 C72 1.406(4) . ?
C68 C69 1.371(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(5) . ?
C69 H69 0.9500 . ?
C70 N10 1.398(4) . ?
C70 C71 1.403(5) . ?
C71 C72 1.385(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C79 1.346(8) . ?
C73 N10 1.348(7) . ?
C73 C74 1.390(11) . ?
C74 C75 1.367(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.378(8) . ?
C75 H75 0.9500 . ?
C76 O5 1.360(6) . ?
C76 C78 1.412(9) . ?
C77 O5 1.410(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.398(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C73' C79' 1.3957 . ?
C73' C74' 1.4798 . ?
C73' N10 1.532(3) . ?
C74' C75' 1.3468 . ?
C74' H74' 0.9500 . ?
C75' C76' 1.3612 . ?
C75' H75' 0.9500 . ?
C76' C78' 1.3446 . ?
C76' O5' 1.473(12) . ?
C77' O5' 1.42(3) . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78' C79' 1.5228 . ?
C78' H78' 0.9500 . ?
C79' H79' 0.9500 . ?
C80 C86 1.362(5) . ?
C80 C81 1.370(5) . ?
C80 N10 1.446(5) . ?
C81 C82 1.380(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.388(5) . ?
C82 H82 0.9500 . ?
C83 O6 1.371(4) . ?
C83 C85 1.379(5) . ?
C84 O6 1.396(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.380(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N2 Zn1 2.059(2) . ?
N3 Zn1 1.991(3) . ?
N7 Zn1 2.074(2) . ?
N8 Zn1 1.984(2) . ?

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 C1 C3 120.2(4) . . ?
N1 C1 C2 117.9(4) . . ?
C3 C1 C2 121.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C1 C3 H3 120.0 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 C7 115.6(3) . . ?
C5 C6 C7 121.2(3) . . ?
N2 C7 C8 120.2(3) . . ?
N2 C7 C6 117.3(3) . . ?
C8 C7 C6 122.4(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 120.9(3) . . ?
N2 C11 C12 114.7(3) . . ?
C10 C11 C12 124.4(3) . . ?
N4 C12 N3 116.9(3) . . ?
N4 C12 C11 125.2(3) . . ?
N3 C12 C11 117.8(3) . . ?
N4 C13 C14 129.2(3) . . ?
N4 C13 C23 110.0(3) . . ?
C14 C13 C23 120.6(3) . . ?
C20 C14 C13 115.9(3) . . ?
C20 C14 C15 120.9(3) . . ?
C13 C14 C15 123.2(4) . . ?
C16 C15 C14 128.0(4) . . ?
C16 C15 S1 109.9(4) . . ?
C14 C15 S1 122.2(3) . . ?
C15 C16 C17 115.4(6) . . ?
C15 C16 H16 122.3 . . ?
C17 C16 H16 122.3 . . ?
C18 C17 C16 113.3(5) . . ?
C18 C17 H17 123.4 . . ?
C16 C17 H17 123.4 . . ?
C17 C18 C19 127.2(6) . . ?
C17 C18 S1 110.3(4) . . ?
C19 C18 S1 122.4(5) . . ?
O1 C19 C18 123.7(7) . . ?
O1 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C21 C20 C14 122.7(4) . . ?
C21 C20 H20 118.6 . . ?
C14 C20 H20 118.6 . . ?
C20 C21 C22 123.1(4) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 115.0(3) . . ?
C21 C22 C24 121.6(3) . . ?
C23 C22 C24 123.4(3) . . ?
N3 C23 C22 130.4(3) . . ?
N3 C23 C13 107.1(3) . . ?
C22 C23 C13 122.5(3) . . ?
C29 C24 C25 116.9(3) . . ?
C29 C24 C22 122.1(3) . . ?
C25 C24 C22 120.9(3) . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 117.6(3) . . ?
C28 C27 N5 123.2(3) . . ?
C26 C27 N5 119.2(3) . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 121.8(3) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C36 119.3(3) . . ?
C31 C30 N5 120.3(3) . . ?
C36 C30 N5 120.3(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
O2 C33 C32 125.2(3) . . ?
O2 C33 C35 114.6(3) . . ?
C32 C33 C35 120.2(3) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 120.0(3) . . ?
C33 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C30 C36 C35 119.3(4) . . ?
C30 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C43 C37 C38 117.4(3) . . ?
C43 C37 N5 122.2(3) . . ?
C38 C37 N5 120.2(3) . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C42 120.4(4) . . ?
C39 C40 O3 114.7(4) . . ?
C42 C40 O3 124.9(4) . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C43 118.8(3) . . ?
C40 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C37 C43 C42 122.2(3) . . ?
C37 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N6 C44 C46 122.5(4) . . ?
N6 C44 C45 119.0(4) . . ?
C46 C44 C45 118.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 118.7(4) . . ?
C47 C46 H46 120.7 . . ?
C44 C46 H46 120.7 . . ?
C46 C47 C48 119.0(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
N6 C49 C48 123.0(3) . . ?
N6 C49 C50 116.4(3) . . ?
C48 C49 C50 120.6(3) . . ?
N7 C50 C51 119.9(3) . . ?
N7 C50 C49 119.2(3) . . ?
C51 C50 C49 120.9(3) . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 118.2(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
N7 C54 C53 121.5(3) . . ?
N7 C54 C55 115.2(2) . . ?
C53 C54 C55 123.4(3) . . ?
N9 C55 N8 117.1(2) . . ?
N9 C55 C54 124.3(2) . . ?
N8 C55 C54 118.4(3) . . ?
N9 C56 C57 129.7(3) . . ?
N9 C56 C66 109.1(2) . . ?
C57 C56 C66 121.1(3) . . ?
C56 C57 C63 116.0(3) . . ?
C56 C57 C58 122.3(3) . . ?
C63 C57 C58 121.6(3) . . ?
C59 C58 C59' 31.6(4) . . ?
C59 C58 C57 127.9(5) . . ?
C59' C58 C57 125.5(6) . . ?
C59 C58 S2 108.0(5) . . ?
C59' C58 S2 108.3(5) . . ?
C57 C58 S2 122.6(2) . . ?
C58 C59 C60 114.7(8) . . ?
C58 C59 H59 122.6 . . ?
C60 C59 H59 122.6 . . ?
C61 C60 C59 111.7(7) . . ?
C61 C60 H60 124.2 . . ?
C59 C60 H60 124.2 . . ?
C60' C59' C58 112.8(9) . . ?
C60' C59' H59' 123.6 . . ?
C58 C59' H59' 123.6 . . ?
C59' C60' C61 112.2(8) . . ?
C59' C60' H60' 123.9 . . ?
C61 C60' H60' 123.9 . . ?
C60 C61 C62 121.6(18) . . ?
C60 C61 C60' 38.6(4) . . ?
C62 C61 C60' 128.4(14) . . ?
C60 C61 C62' 128.6(13) . . ?
C62 C61 C62' 15(3) . . ?
C60' C61 C62' 123.6(12) . . ?
C60 C61 S2 109.0(4) . . ?
C62 C61 S2 122.9(15) . . ?
C60' C61 S2 107.3(5) . . ?
C62' C61 S2 121.3(11) . . ?
O4 C62 C61 126(3) . . ?
O4 C62 H62 117.2 . . ?
C61 C62 H62 117.2 . . ?
O4' C62' C61 128.0(17) . . ?
O4' C62' H62' 116.0 . . ?
C61 C62' H62' 116.0 . . ?
C64 C63 C57 122.3(3) . . ?
C64 C63 H63 118.9 . . ?
C57 C63 H63 118.9 . . ?
C63 C64 C65 123.4(3) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C64 C65 C66 114.9(3) . . ?
C64 C65 C67 122.1(3) . . ?
C66 C65 C67 123.0(3) . . ?
N8 C66 C65 130.4(3) . . ?
N8 C66 C56 107.4(2) . . ?
C65 C66 C56 122.3(3) . . ?
C68 C67 C72 116.2(3) . . ?
C68 C67 C65 122.0(3) . . ?
C72 C67 C65 121.8(3) . . ?
C69 C68 C67 122.2(3) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C68 C69 C70 121.5(3) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 N10 120.8(3) . . ?
C69 C70 C71 117.4(3) . . ?
N10 C70 C71 121.8(3) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 122.0(3) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
C79 C73 N10 121.3(8) . . ?
C79 C73 C74 120.5(6) . . ?
N10 C73 C74 117.9(5) . . ?
C75 C74 C73 121.0(7) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.2(7) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
O5 C76 C75 118.1(6) . . ?
O5 C76 C78 123.6(5) . . ?
C75 C76 C78 118.2(5) . . ?
O5 C77 H77A 109.5 . . ?
O5 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O5 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C76 120.7(5) . . ?
C79 C78 H78 119.7 . . ?
C76 C78 H78 119.7 . . ?
C73 C79 C78 119.3(6) . . ?
C73 C79 H79 120.4 . . ?
C78 C79 H79 120.4 . . ?
C79' C73' C74' 114.975(2) . . ?
C79' C73' N10 118.81(12) . . ?
C74' C73' N10 126.21(12) . . ?
C75' C74' C73' 125.423(3) . . ?
C75' C74' H74' 117.3 . . ?
C73' C74' H74' 117.3 . . ?
C74' C75' C76' 117.391(2) . . ?
C74' C75' H75' 121.3 . . ?
C76' C75' H75' 121.3 . . ?
C78' C76' C75' 124.410(1) . . ?
C78' C76' O5' 123.5(5) . . ?
C75' C76' O5' 111.7(5) . . ?
O5' C77' H77D 109.5 . . ?
O5' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
O5' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C76' C78' C79' 118.102(2) . . ?
C76' C78' H78' 120.9 . . ?
C79' C78' H78' 120.9 . . ?
C73' C79' C78' 118.358(2) . . ?
C73' C79' H79' 120.8 . . ?
C78' C79' H79' 120.8 . . ?
C86 C80 C81 118.7(3) . . ?
C86 C80 N10 121.7(3) . . ?
C81 C80 N10 119.6(3) . . ?
C80 C81 C82 120.5(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
O6 C83 C85 125.1(3) . . ?
O6 C83 C82 115.9(3) . . ?
C85 C83 C82 118.9(3) . . ?
O6 C84 H84A 109.5 . . ?
O6 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O6 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 C86 119.3(4) . . ?
C83 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C80 C86 C85 122.0(3) . . ?
C80 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C1 N1 C6 118.8(3) . . ?
C7 N2 C11 120.8(3) . . ?
C7 N2 Zn1 128.4(2) . . ?
C11 N2 Zn1 110.7(2) . . ?
C12 N3 C23 103.4(3) . . ?
C12 N3 Zn1 109.3(2) . . ?
C23 N3 Zn1 136.4(2) . . ?
C12 N4 C13 102.6(3) . . ?
C27 N5 C37 122.5(3) . . ?
C27 N5 C30 119.1(3) . . ?
C37 N5 C30 118.2(3) . . ?
C44 N6 C49 117.9(3) . . ?
C50 N7 C54 120.5(3) . . ?
C50 N7 Zn1 129.2(2) . . ?
C54 N7 Zn1 109.82(18) . . ?
C55 N8 C66 103.8(2) . . ?
C55 N8 Zn1 109.29(18) . . ?
C66 N8 Zn1 137.90(19) . . ?
C55 N9 C56 102.6(2) . . ?
C73 N10 C70 122.3(3) . . ?
C73 N10 C80 115.9(3) . . ?
C70 N10 C80 121.7(3) . . ?
C73 N10 C73' 13.7(4) . . ?
C70 N10 C73' 121.1(3) . . ?
C80 N10 C73' 116.2(2) . . ?
C33 O2 C34 116.6(3) . . ?
C40 O3 C41 118.8(3) . . ?
C76 O5 C77 119.0(5) . . ?
C77' O5' C76' 111.1(16) . . ?
C83 O6 C84 117.7(3) . . ?
C15 S1 C18 91.1(2) . . ?
C61 S2 C58 93.26(18) . . ?
N8 Zn1 N3 128.67(10) . . ?
N8 Zn1 N2 114.83(10) . . ?
N3 Zn1 N2 82.98(10) . . ?
N8 Zn1 N7 83.77(9) . . ?
N3 Zn1 N7 108.79(10) . . ?
N2 Zn1 N7 145.36(10) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.083

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.005 781.1 264.6
2 0.250 -0.250 0.500 340.2 113.5
3 0.250 0.250 1.000 340.1 114.3
4 0.750 0.250 0.500 340.1 113.5
5 0.750 -0.250 1.000 340.1 114.3
6 0.133 0.202 0.979 29.4 7.5
7 0.867 0.202 0.521 29.6 7.0
8 0.500 0.500 0.331 781.0 264.6
9 0.367 0.297 1.021 29.7 7.7
10 0.633 0.297 0.479 29.5 8.0
11 0.367 0.702 0.521 29.6 7.0
12 0.633 0.702 0.979 29.4 7.5
13 0.133 0.797 0.479 29.5 8.0
14 0.867 0.797 1.021 29.7 7.7
_platon_squeeze_details          
;
;
