# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2169150'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C85 H109 N10 O Zn2 [C0.5 H0.5 Cl1.5]'
_chemical_formula_sum            'C85.50 H109.50 Cl1.50 N10 O Zn2'
_chemical_formula_weight         1477.24

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3808(9)
_cell_length_b                   16.7352(10)
_cell_length_c                   18.3440(13)
_cell_angle_alpha                79.021(2)
_cell_angle_beta                 79.406(2)
_cell_angle_gamma                77.174(2)
_cell_volume                     3888.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28251
_diffrn_reflns_av_unetI/netI     0.1949
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14423
_reflns_number_gt                7310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+11.1602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14423
_refine_ls_number_parameters     952
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2247
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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_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 0.56606(6) 0.87261(5) 0.11532(5) 0.0272(2) Uani 1 1 d . . . . .
Zn2 Zn 0.36089(6) 0.74041(6) 0.45225(5) 0.0370(3) Uani 1 1 d . . . . .
O1 O 0.5336(5) 0.8542(4) 0.2470(3) 0.078(2) Uani 1 1 d . . . . .
N1 N 0.6763(4) 0.7655(3) 0.1211(3) 0.0206(13) Uani 1 1 d . . . . .
N2 N 0.6718(4) 0.9430(3) 0.1160(3) 0.0219(13) Uani 1 1 d . . . . .
N3 N 0.4599(4) 0.9800(3) 0.0965(3) 0.0285(14) Uani 1 1 d . . . . .
N4 N 0.4611(4) 0.8029(3) 0.1096(3) 0.0196(13) Uani 1 1 d . . . . .
N5 N 0.5537(4) 0.5301(3) 0.2460(3) 0.0259(14) Uani 1 1 d . . . . .
H5B H 0.533329 0.579658 0.256441 0.031 Uiso 1 1 d R U . . .
N6 N 0.3172(5) 0.6385(4) 0.4279(3) 0.0417(17) Uani 1 1 d . . . . .
N7 N 0.2092(4) 0.7873(4) 0.4938(3) 0.0386(16) Uani 1 1 d . . . . .
N8 N 0.4043(4) 0.8199(4) 0.5084(3) 0.0360(16) Uani 1 1 d . . . . .
N9 N 0.5115(5) 0.6733(4) 0.4419(3) 0.0392(16) Uani 1 1 d . . . . .
N10 N 0.3661(5) 0.7998(5) 0.3349(4) 0.061(2) Uani 1 1 d . . . . .
H10B H 0.310312 0.790677 0.319149 0.073 Uiso 1 1 d R U . . .
H10C H 0.421972 0.771097 0.309159 0.073 Uiso 1 1 d R U . . .
C1 C 0.6672(5) 0.6864(4) 0.1153(4) 0.0239(16) Uani 1 1 d . . . . .
C1S C 0.4615(9) 0.9064(8) 0.2897(7) 0.111(5) Uani 1 1 d . . . . .
H1 H 0.489710 0.907357 0.335726 0.134 Uiso 1 1 calc R U . . .
H2 H 0.453670 0.963271 0.260934 0.134 Uiso 1 1 calc R U . . .
C2 C 0.7721(5) 0.6336(4) 0.1107(4) 0.036(2) Uani 1 1 d . . . . .
C2S C 0.3686(8) 0.8876(7) 0.3100(9) 0.138(7) Uani 1 1 d . . . . .
H3 H 0.351277 0.891695 0.258462 0.165 Uiso 1 1 calc R U . . .
C3 C 0.8376(5) 0.6816(4) 0.1183(4) 0.0311(18) Uani 1 1 d . . . . .
C3S C 0.2728(8) 0.9406(6) 0.3407(5) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.269241 0.997573 0.313995 0.116 Uiso 1 1 calc R U . . .
H5 H 0.272789 0.940005 0.394211 0.116 Uiso 1 1 calc R U . . .
H6 H 0.212719 0.919641 0.334259 0.116 Uiso 1 1 calc R U . . .
C4 C 0.7776(5) 0.7644(4) 0.1240(4) 0.0297(18) Uani 1 1 d . . . . .
C5 C 0.8204(5) 0.8304(4) 0.1300(4) 0.0249(17) Uani 1 1 d . . . . .
H5A H 0.890743 0.817234 0.138087 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7728(5) 0.9139(4) 0.1258(4) 0.0281(17) Uani 1 1 d . . . . .
C7 C 0.8233(5) 0.9808(4) 0.1294(4) 0.0329(18) Uani 1 1 d . . . . .
C8 C 0.7496(6) 1.0519(4) 0.1206(4) 0.0304(18) Uani 1 1 d . . . . .
C9 C 0.6566(5) 1.0274(4) 0.1113(4) 0.0280(17) Uani 1 1 d . . . . .
C10 C 0.5644(5) 1.0814(4) 0.0976(4) 0.0298(18) Uani 1 1 d . . . . .
H10A H 0.563929 1.139050 0.092463 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4734(6) 1.0594(4) 0.0907(4) 0.0318(18) Uani 1 1 d . . . . .
C12 C 0.3776(5) 1.1180(4) 0.0756(4) 0.0259(17) Uani 1 1 d . . . . .
C13 C 0.3073(5) 1.0717(4) 0.0744(4) 0.0265(17) Uani 1 1 d . . . . .
C14 C 0.3587(5) 0.9848(4) 0.0876(4) 0.0250(16) Uani 1 1 d . . . . .
C15 C 0.3124(5) 0.9178(4) 0.0977(4) 0.0247(16) Uani 1 1 d . . . . .
H15A H 0.240556 0.929790 0.093836 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3575(5) 0.8335(4) 0.1130(4) 0.0228(16) Uani 1 1 d . . . . .
C17 C 0.3014(5) 0.7672(4) 0.1309(4) 0.0263(17) Uani 1 1 d . . . . .
C18 C 0.3718(5) 0.6947(4) 0.1360(4) 0.0206(15) Uani 1 1 d . . . . .
C19 C 0.4742(5) 0.7171(4) 0.1210(4) 0.0206(15) Uani 1 1 d . . . . .
C20 C 0.5727(5) 0.6632(4) 0.1160(4) 0.0206(15) Uani 1 1 d . . . . .
C21 C 0.8108(6) 0.5452(5) 0.0960(6) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.758375 0.511716 0.121554 0.072 Uiso 1 1 calc R U . . .
H21B H 0.875034 0.522052 0.118526 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8331(7) 0.5365(7) 0.0136(7) 0.097(4) Uani 1 1 d . . . . .
H22A H 0.858768 0.477958 0.008443 0.146 Uiso 1 1 calc R U . . .
H22B H 0.885672 0.568864 -0.012224 0.146 Uiso 1 1 calc R U . . .
H22C H 0.769370 0.557071 -0.008869 0.146 Uiso 1 1 calc R U . . .
C23 C 0.9506(11) 0.6594(10) 0.1203(10) 0.039(5) Uani 0.779(17) 1 d . . P A 1
H23A H 0.971512 0.598608 0.134525 0.047 Uiso 0.779(17) 1 calc R U P A 1
H23B H 0.968197 0.686660 0.158296 0.047 Uiso 0.779(17) 1 calc R U P A 1
C24 C 1.0107(7) 0.6879(7) 0.0410(7) 0.049(4) Uani 0.779(17) 1 d . . P A 1
H24A H 1.085393 0.674541 0.042985 0.073 Uiso 0.779(17) 1 calc R U P A 1
H24B H 0.988962 0.747913 0.026650 0.073 Uiso 0.779(17) 1 calc R U P A 1
H24C H 0.995377 0.659050 0.003844 0.073 Uiso 0.779(17) 1 calc R U P A 1
C23A C 0.966(5) 0.654(4) 0.096(3) 0.024(17) Uiso 0.221(17) 1 d . . P A 2
H23C H 0.985281 0.606918 0.066922 0.029 Uiso 0.221(17) 1 calc R U P A 2
H23D H 0.998047 0.700722 0.068396 0.029 Uiso 0.221(17) 1 calc R U P A 2
C24A C 0.988(4) 0.629(3) 0.174(3) 0.062(15) Uiso 0.221(17) 1 d . . P A 2
H24D H 1.063309 0.621058 0.173468 0.094 Uiso 0.221(17) 1 calc R U P A 2
H24E H 0.965082 0.576842 0.195591 0.094 Uiso 0.221(17) 1 calc R U P A 2
H24F H 0.952239 0.672328 0.203485 0.094 Uiso 0.221(17) 1 calc R U P A 2
C25 C 0.930(2) 0.976(2) 0.1375(17) 0.038(7) Uani 0.620(14) 1 d . . P B 1
H25A H 0.952949 1.028623 0.115086 0.045 Uiso 0.620(14) 1 calc R U P B 1
H25B H 0.976198 0.930643 0.112259 0.045 Uiso 0.620(14) 1 calc R U P B 1
C26 C 0.9350(12) 0.9558(10) 0.2301(12) 0.089(8) Uani 0.620(14) 1 d . . P B 1
H26A H 1.007272 0.945175 0.238678 0.133 Uiso 0.620(14) 1 calc R U P B 1
H26B H 0.904653 0.906900 0.252406 0.133 Uiso 0.620(14) 1 calc R U P B 1
H26C H 0.895761 1.003666 0.253330 0.133 Uiso 0.620(14) 1 calc R U P B 1
C25A C 0.936(4) 0.963(4) 0.153(3) 0.051(18) Uiso 0.380(14) 1 d . . P B 2
H25C H 0.956347 0.906201 0.180049 0.062 Uiso 0.380(14) 1 calc R U P B 2
H25D H 0.945797 1.004628 0.181452 0.062 Uiso 0.380(14) 1 calc R U P B 2
C26A C 0.9946(14) 0.9753(11) 0.0635(10) 0.030(6) Uiso 0.380(14) 1 d . . P B 2
H26D H 1.069712 0.966982 0.062436 0.044 Uiso 0.380(14) 1 calc R U P B 2
H26E H 0.969064 1.031531 0.038685 0.044 Uiso 0.380(14) 1 calc R U P B 2
H26F H 0.979244 0.934720 0.037254 0.044 Uiso 0.380(14) 1 calc R U P B 2
C27 C 0.7617(6) 1.1388(4) 0.1242(4) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.695005 1.169937 0.146776 0.047 Uiso 1 1 calc R U . . .
H27B H 0.814010 1.135666 0.157020 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7946(6) 1.1843(5) 0.0482(5) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.802789 1.239757 0.052873 0.075 Uiso 1 1 calc R U . . .
H28B H 0.741740 1.189293 0.016111 0.075 Uiso 1 1 calc R U . . .
H28C H 0.860677 1.153648 0.025703 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3618(6) 1.2104(4) 0.0705(4) 0.0310(18) Uani 1 1 d . . . . .
H29A H 0.304984 1.237047 0.040993 0.037 Uiso 1 1 calc R U . . .
H29B H 0.425703 1.229222 0.043560 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3355(6) 1.2383(5) 0.1478(4) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.323802 1.298951 0.141444 0.068 Uiso 1 1 calc R U . . .
H30B H 0.393083 1.214410 0.176304 0.068 Uiso 1 1 calc R U . . .
H30C H 0.272610 1.219327 0.174949 0.068 Uiso 1 1 calc R U . . .
C31 C 0.1962(5) 1.1016(4) 0.0641(4) 0.0328(18) Uani 1 1 d . . . . .
H31A H 0.175919 1.064183 0.036023 0.039 Uiso 1 1 calc R U . . .
H31B H 0.187877 1.157744 0.033794 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1241(5) 1.1048(5) 0.1396(4) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.052117 1.124332 0.130539 0.064 Uiso 1 1 calc R U . . .
H32B H 0.142793 1.142933 0.166979 0.064 Uiso 1 1 calc R U . . .
H32C H 0.131433 1.049215 0.169470 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1844(5) 0.7771(5) 0.1506(4) 0.0335(19) Uani 1 1 d . . . . .
H33A H 0.163077 0.727370 0.141375 0.040 Uiso 1 1 calc R U . . .
H33B H 0.151186 0.825747 0.117500 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1469(6) 0.7886(6) 0.2321(5) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.071220 0.795774 0.242210 0.096 Uiso 1 1 calc R U . . .
H34B H 0.167899 0.837740 0.241536 0.096 Uiso 1 1 calc R U . . .
H34C H 0.177515 0.739528 0.265160 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3394(5) 0.6115(4) 0.1605(4) 0.0312(18) Uani 1 1 d . . . . .
H35A H 0.281255 0.616769 0.202449 0.037 Uiso 1 1 calc R U . . .
H35B H 0.398002 0.570997 0.180247 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3061(6) 0.5763(4) 0.1003(4) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.280632 0.525243 0.122859 0.057 Uiso 1 1 calc R U . . .
H36B H 0.365494 0.563963 0.061297 0.057 Uiso 1 1 calc R U . . .
H36C H 0.250847 0.616989 0.078001 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5734(5) 0.5747(4) 0.1063(4) 0.0235(16) Uani 1 1 d . . . . .
H37A H 0.509305 0.574710 0.086601 0.028 Uiso 1 1 calc R U . . .
H37B H 0.632599 0.558037 0.067644 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5804(5) 0.5109(4) 0.1736(4) 0.0253(16) Uani 1 1 d . . . . .
C39 C 0.6079(6) 0.4252(4) 0.1825(4) 0.0292(17) Uani 1 1 d . . . . .
C40 C 0.6378(6) 0.3765(4) 0.1187(4) 0.036(2) Uani 1 1 d . . . . .
H40A H 0.685012 0.324010 0.134635 0.044 Uiso 1 1 calc R U . . .
H40B H 0.676959 0.408419 0.076304 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5479(7) 0.3561(5) 0.0911(5) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.574498 0.320096 0.052717 0.084 Uiso 1 1 calc R U . . .
H41B H 0.505038 0.407513 0.069474 0.084 Uiso 1 1 calc R U . . .
H41C H 0.505915 0.327557 0.133250 0.084 Uiso 1 1 calc R U . . .
C42 C 0.5988(6) 0.3940(4) 0.2607(4) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.626(3) 0.2985(16) 0.2944(19) 0.061(11) Uani 0.646(14) 1 d . . P C 1
H43A H 0.589731 0.288800 0.346502 0.073 Uiso 0.646(14) 1 calc R U P C 1
H43B H 0.602145 0.265205 0.264090 0.073 Uiso 0.646(14) 1 calc R U P C 1
C44 C 0.7437(14) 0.2720(8) 0.2934(9) 0.093(7) Uani 0.646(14) 1 d . U P C 1
H44A H 0.760008 0.214847 0.319155 0.139 Uiso 0.646(14) 1 calc R U P C 1
H44B H 0.767720 0.308947 0.319012 0.139 Uiso 0.646(14) 1 calc R U P C 1
H44C H 0.778514 0.275469 0.241272 0.139 Uiso 0.646(14) 1 calc R U P C 1
C43A C 0.626(4) 0.313(3) 0.297(4) 0.042(14) Uiso 0.354(14) 1 d . . P C 2
H43C H 0.629346 0.313782 0.350775 0.050 Uiso 0.354(14) 1 calc R U P C 2
H43D H 0.696049 0.287352 0.274087 0.050 Uiso 0.354(14) 1 calc R U P C 2
C44A C 0.5426(16) 0.2588(13) 0.2918(12) 0.038(7) Uiso 0.354(14) 1 d . . P C 2
H44D H 0.565609 0.201005 0.313874 0.057 Uiso 0.354(14) 1 calc R U P C 2
H44E H 0.536265 0.261500 0.238928 0.057 Uiso 0.354(14) 1 calc R U P C 2
H44F H 0.475189 0.281244 0.319058 0.057 Uiso 0.354(14) 1 calc R U P C 2
C45 C 0.5643(6) 0.4608(4) 0.2978(4) 0.0330(18) Uani 1 1 d . . . . .
C46 C 0.5445(7) 0.4647(5) 0.3799(4) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.611737 0.450895 0.399106 0.054 Uiso 1 1 calc R U . . .
H46B H 0.503866 0.421997 0.405782 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3775(6) 0.5645(6) 0.4061(4) 0.048(2) Uani 1 1 d . . . . .
C52 C 0.3100(8) 0.5148(7) 0.3890(5) 0.073(3) Uani 1 1 d . . . . .
C53 C 0.2115(7) 0.5592(7) 0.4004(5) 0.066(3) Uani 1 1 d . . . . .
C54 C 0.2175(7) 0.6351(6) 0.4239(4) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.1293(6) 0.6929(6) 0.4477(5) 0.050(2) Uani 1 1 d . . . . .
H55A H 0.064933 0.683926 0.439330 0.060 Uiso 1 1 calc R U . . .
C56 C 0.1244(6) 0.7604(5) 0.4813(4) 0.039(2) Uani 1 1 d . . . . .
C57 C 0.0306(6) 0.8138(5) 0.5129(5) 0.044(2) Uani 1 1 d . . . . .
C58 C 0.0605(6) 0.8699(5) 0.5428(4) 0.041(2) Uani 1 1 d . . . . .
C59 C 0.1721(6) 0.8531(5) 0.5324(4) 0.041(2) Uani 1 1 d . . . . .
C60 C 0.2338(6) 0.8976(5) 0.5541(4) 0.041(2) Uani 1 1 d . . . . .
H60A H 0.198865 0.943652 0.578278 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3411(6) 0.8826(5) 0.5445(4) 0.040(2) Uani 1 1 d . . . . .
C62 C 0.4041(6) 0.9263(5) 0.5732(4) 0.044(2) Uani 1 1 d . . . . .
C63 C 0.5052(6) 0.8919(5) 0.5533(4) 0.046(2) Uani 1 1 d . . . . .
C64 C 0.5041(6) 0.8254(5) 0.5130(4) 0.044(2) Uani 1 1 d . . . . .
C65 C 0.5911(6) 0.7736(5) 0.4812(4) 0.044(2) Uani 1 1 d . . . . .
H65A H 0.656370 0.784818 0.484984 0.053 Uiso 1 1 calc R U . . .
C66 C 0.5938(6) 0.7081(5) 0.4449(4) 0.042(2) Uani 1 1 d . . . . .
C67 C 0.6870(6) 0.6595(5) 0.4105(4) 0.042(2) Uani 1 1 d . . . . .
C68 C 0.6618(6) 0.5945(5) 0.3885(4) 0.042(2) Uani 1 1 d . . . . .
C69 C 0.5479(6) 0.6024(5) 0.4093(4) 0.039(2) Uani 1 1 d . . . . .
C70 C 0.4868(6) 0.5486(5) 0.3995(4) 0.043(2) Uani 1 1 d . . . . .
C71 C 0.3377(11) 0.4181(9) 0.3747(8) 0.049(4) Uani 0.707(17) 1 d . . P D 1
H71A H 0.409223 0.392483 0.384194 0.058 Uiso 0.707(17) 1 calc R U P D 1
H71B H 0.289420 0.386037 0.409143 0.058 Uiso 0.707(17) 1 calc R U P D 1
C72 C 0.3277(10) 0.4171(7) 0.2925(7) 0.054(5) Uani 0.707(17) 1 d . . P D 1
H72A H 0.332552 0.359818 0.285026 0.082 Uiso 0.707(17) 1 calc R U P D 1
H72B H 0.383481 0.440544 0.258952 0.082 Uiso 0.707(17) 1 calc R U P D 1
H72C H 0.260504 0.450239 0.281327 0.082 Uiso 0.707(17) 1 calc R U P D 1
C71A C 0.312(2) 0.4636(18) 0.3413(16) 0.029(8) Uiso 0.293(17) 1 d . . P D 2
H71C H 0.381508 0.450205 0.311146 0.035 Uiso 0.293(17) 1 calc R U P D 2
H71D H 0.259002 0.484870 0.307731 0.035 Uiso 0.293(17) 1 calc R U P D 2
C72A C 0.286(3) 0.3892(18) 0.4013(17) 0.044(9) Uiso 0.293(17) 1 d . . P D 2
H72D H 0.222386 0.407586 0.434637 0.066 Uiso 0.293(17) 1 calc R U P D 2
H72E H 0.343205 0.367672 0.430722 0.066 Uiso 0.293(17) 1 calc R U P D 2
H72F H 0.276263 0.345274 0.376274 0.066 Uiso 0.293(17) 1 calc R U P D 2
C73 C 0.1119(8) 0.5339(8) 0.3934(7) 0.100(5) Uani 1 1 d . . . . .
H73A H 0.125557 0.473376 0.392928 0.120 Uiso 1 1 calc R U . . .
H73B H 0.059785 0.545807 0.437793 0.120 Uiso 1 1 calc R U . . .
C74 C 0.0689(8) 0.5782(8) 0.3241(7) 0.115(5) Uani 1 1 d . . . . .
H74A H 0.002487 0.562762 0.323740 0.173 Uiso 1 1 calc R U . . .
H74B H 0.117553 0.562648 0.279915 0.173 Uiso 1 1 calc R U . . .
H74C H 0.058298 0.638179 0.323149 0.173 Uiso 1 1 calc R U . . .
C75 C -0.0807(12) 0.8130(11) 0.5059(10) 0.048(5) Uani 0.677(14) 1 d . . P E 1
H75A H -0.085490 0.799542 0.456511 0.057 Uiso 0.677(14) 1 calc R U P E 1
H75B H -0.126654 0.867026 0.512834 0.057 Uiso 0.677(14) 1 calc R U P E 1
C76 C -0.1098(11) 0.7381(11) 0.5755(9) 0.090(7) Uani 0.677(14) 1 d . . P E 1
H76A H -0.088287 0.746132 0.621484 0.136 Uiso 0.677(14) 1 calc R U P E 1
H76B H -0.073415 0.684062 0.562181 0.136 Uiso 0.677(14) 1 calc R U P E 1
H76C H -0.184702 0.740169 0.583871 0.136 Uiso 0.677(14) 1 calc R U P E 1
C75A C -0.075(3) 0.784(2) 0.515(2) 0.024(9) Uiso 0.323(14) 1 d . . P E 2
H75C H -0.126094 0.796759 0.559606 0.029 Uiso 0.323(14) 1 calc R U P E 2
H75D H -0.063916 0.724147 0.511362 0.029 Uiso 0.323(14) 1 calc R U P E 2
C76A C -0.1057(18) 0.8525(14) 0.4277(13) 0.037(7) Uiso 0.323(14) 1 d . . P E 2
H76D H -0.175919 0.850829 0.420383 0.056 Uiso 0.323(14) 1 calc R U P E 2
H76E H -0.055973 0.833852 0.385107 0.056 Uiso 0.323(14) 1 calc R U P E 2
H76F H -0.101851 0.909493 0.431061 0.056 Uiso 0.323(14) 1 calc R U P E 2
C77 C -0.0062(6) 0.9348(6) 0.5858(5) 0.056(3) Uani 1 1 d . . . . .
H77A H -0.075467 0.949497 0.569635 0.067 Uiso 1 1 calc R U . . .
H77B H 0.024507 0.985311 0.573217 0.067 Uiso 1 1 calc R U . . .
C78 C -0.0189(7) 0.9077(6) 0.6711(5) 0.072(3) Uani 1 1 d . . . . .
H78A H -0.062305 0.953115 0.695884 0.108 Uiso 1 1 calc R U . . .
H78B H 0.049282 0.893479 0.687688 0.108 Uiso 1 1 calc R U . . .
H78C H -0.051945 0.859074 0.684289 0.108 Uiso 1 1 calc R U . . .
C79 C 0.3628(7) 0.9991(5) 0.6150(4) 0.055(3) Uani 1 1 d . . . . .
H79A H 0.414163 1.035833 0.604417 0.067 Uiso 1 1 calc R U . . .
H79B H 0.298319 1.031402 0.596745 0.067 Uiso 1 1 calc R U . . .
C80 C 0.3408(8) 0.9719(6) 0.6983(5) 0.084(4) Uani 1 1 d . . . . .
H80A H 0.318523 1.020764 0.723619 0.126 Uiso 1 1 calc R U . . .
H80B H 0.403785 0.937759 0.716197 0.126 Uiso 1 1 calc R U . . .
H80C H 0.285843 0.939319 0.709306 0.126 Uiso 1 1 calc R U . . .
C81 C 0.5988(6) 0.9084(6) 0.5762(5) 0.064(3) Uani 1 1 d . . . . .
H81A H 0.584673 0.966806 0.584591 0.076 Uiso 1 1 calc R U . . .
H81B H 0.656537 0.902082 0.534086 0.076 Uiso 1 1 calc R U . . .
C82 C 0.6340(8) 0.8529(7) 0.6464(6) 0.087(4) Uani 1 1 d . . . . .
H82A H 0.695111 0.868911 0.657459 0.131 Uiso 1 1 calc R U . . .
H82B H 0.651595 0.794922 0.638136 0.131 Uiso 1 1 calc R U . . .
H82C H 0.578023 0.859020 0.688887 0.131 Uiso 1 1 calc R U . . .
C83 C 0.7917(6) 0.6828(6) 0.3981(5) 0.055(2) Uani 1 1 d . . . . .
H83A H 0.845926 0.632865 0.391142 0.065 Uiso 1 1 calc R U . . .
H83B H 0.800826 0.702942 0.443410 0.065 Uiso 1 1 calc R U . . .
C84 C 0.8058(7) 0.7489(7) 0.3311(6) 0.081(3) Uani 1 1 d . . . . .
H84A H 0.876771 0.758699 0.323114 0.122 Uiso 1 1 calc R U . . .
H84B H 0.756772 0.800316 0.339826 0.122 Uiso 1 1 calc R U . . .
H84C H 0.792941 0.730621 0.286508 0.122 Uiso 1 1 calc R U . . .
C85 C 0.7448(6) 0.5347(5) 0.3469(5) 0.052(2) Uani 1 1 d . . . . .
H85A H 0.711096 0.507463 0.317389 0.063 Uiso 1 1 calc R U . . .
H85B H 0.791732 0.566878 0.311017 0.063 Uiso 1 1 calc R U . . .
C86 C 0.8089(7) 0.4685(6) 0.3968(6) 0.084(3) Uani 1 1 d . . . . .
H86A H 0.861233 0.433285 0.365699 0.126 Uiso 1 1 calc R U . . .
H86B H 0.763711 0.434460 0.431003 0.126 Uiso 1 1 calc R U . . .
H86C H 0.843248 0.494668 0.425981 0.126 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.036(5) . ?
Zn1 N4 2.043(5) . ?
Zn1 N3 2.044(5) . ?
Zn1 N1 2.052(5) . ?
Zn1 O1 2.348(6) . ?
Zn2 N8 2.062(6) . ?
Zn2 N7 2.066(6) . ?
Zn2 N6 2.069(6) . ?
Zn2 N9 2.072(6) . ?
Zn2 N10 2.189(7) . ?
O1 C1S 1.383(11) . ?
N1 C4 1.362(8) . ?
N1 C1 1.381(8) . ?
N2 C6 1.364(8) . ?
N2 C9 1.369(8) . ?
N3 C11 1.362(8) . ?
N3 C14 1.376(8) . ?
N4 C16 1.361(8) . ?
N4 C19 1.387(7) . ?
N5 C45 1.351(8) . ?
N5 C38 1.390(8) . ?
N5 H5B 0.8601 . ?
N6 C54 1.363(9) . ?
N6 C51 1.404(10) . ?
N7 C59 1.372(9) . ?
N7 C56 1.381(9) . ?
N8 C64 1.378(9) . ?
N8 C61 1.386(9) . ?
N9 C66 1.368(9) . ?
N9 C69 1.381(9) . ?
N10 C2S 1.459(12) . ?
N10 H10B 0.9001 . ?
N10 H10C 0.9000 . ?
C1 C20 1.400(9) . ?
C1 C2 1.480(9) . ?
C1S C2S 1.320(13) . ?
C1S H1 0.9900 . ?
C1S H2 0.9900 . ?
C2 C3 1.353(9) . ?
C2 C21 1.514(9) . ?
C2S C3S 1.472(13) . ?
C2S H3 1.0000 . ?
C3 C4 1.451(9) . ?
C3 C23 1.481(15) . ?
C3 C23A 1.67(6) . ?
C3S H4 0.9800 . ?
C3S H5 0.9800 . ?
C3S H6 0.9800 . ?
C4 C5 1.383(9) . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(9) . ?
C7 C8 1.372(9) . ?
C7 C25 1.45(2) . ?
C7 C25A 1.60(6) . ?
C8 C9 1.443(9) . ?
C8 C27 1.513(9) . ?
C9 C10 1.391(9) . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.467(9) . ?
C12 C13 1.350(9) . ?
C12 C29 1.500(9) . ?
C13 C14 1.460(9) . ?
C13 C31 1.495(9) . ?
C14 C15 1.365(9) . ?
C15 C16 1.403(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.429(9) . ?
C17 C18 1.361(9) . ?
C17 C33 1.518(9) . ?
C18 C19 1.464(8) . ?
C18 C35 1.512(9) . ?
C19 C20 1.421(8) . ?
C20 C37 1.522(8) . ?
C21 C22 1.515(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.570(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A C24A 1.48(7) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.68(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A C26A 1.68(6) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 C28 1.496(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.539(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.473(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.385(9) . ?
C39 C42 1.423(9) . ?
C39 C40 1.496(9) . ?
C40 C41 1.515(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.368(9) . ?
C42 C43A 1.40(6) . ?
C42 C43 1.59(3) . ?
C43 C44 1.54(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43A C44A 1.62(5) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C46 1.490(10) . ?
C46 C70 1.519(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C70 1.413(11) . ?
C51 C52 1.465(11) . ?
C52 C71A 1.33(3) . ?
C52 C53 1.363(13) . ?
C52 C71 1.639(16) . ?
C53 C54 1.439(12) . ?
C53 C73 1.520(12) . ?
C54 C55 1.407(11) . ?
C55 C56 1.372(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.463(10) . ?
C57 C58 1.337(11) . ?
C57 C75 1.521(18) . ?
C57 C75A 1.59(4) . ?
C58 C59 1.440(10) . ?
C58 C77 1.495(11) . ?
C59 C60 1.379(10) . ?
C60 C61 1.385(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.451(10) . ?
C62 C63 1.359(10) . ?
C62 C79 1.510(10) . ?
C63 C64 1.452(10) . ?
C63 C81 1.487(10) . ?
C64 C65 1.394(10) . ?
C65 C66 1.378(10) . ?
C65 H65A 0.9500 . ?
C66 C67 1.439(10) . ?
C67 C68 1.356(10) . ?
C67 C83 1.503(10) . ?
C68 C69 1.483(10) . ?
C68 C85 1.518(10) . ?
C69 C70 1.399(10) . ?
C71 C72 1.541(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71A C72A 1.55(4) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 C74 1.488(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.67(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75A C76A 1.85(4) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77 C78 1.534(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.502(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.523(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.503(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.511(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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
N2 Zn1 N4 177.5(2) . . ?
N2 Zn1 N3 88.2(2) . . ?
N4 Zn1 N3 91.4(2) . . ?
N2 Zn1 N1 92.1(2) . . ?
N4 Zn1 N1 88.04(19) . . ?
N3 Zn1 N1 173.4(2) . . ?
N2 Zn1 O1 89.8(2) . . ?
N4 Zn1 O1 92.7(2) . . ?
N3 Zn1 O1 97.2(2) . . ?
N1 Zn1 O1 89.4(2) . . ?
N8 Zn2 N7 87.3(2) . . ?
N8 Zn2 N6 162.4(2) . . ?
N7 Zn2 N6 90.8(2) . . ?
N8 Zn2 N9 89.7(2) . . ?
N7 Zn2 N9 163.1(2) . . ?
N6 Zn2 N9 87.1(2) . . ?
N8 Zn2 N10 106.4(3) . . ?
N7 Zn2 N10 100.2(2) . . ?
N6 Zn2 N10 91.1(3) . . ?
N9 Zn2 N10 96.5(2) . . ?
C1S O1 Zn1 125.5(8) . . ?
C4 N1 C1 108.1(5) . . ?
C4 N1 Zn1 122.8(4) . . ?
C1 N1 Zn1 128.8(4) . . ?
C6 N2 C9 105.8(5) . . ?
C6 N2 Zn1 125.9(4) . . ?
C9 N2 Zn1 128.2(4) . . ?
C11 N3 C14 106.7(6) . . ?
C11 N3 Zn1 128.0(5) . . ?
C14 N3 Zn1 125.3(4) . . ?
C16 N4 C19 107.0(5) . . ?
C16 N4 Zn1 123.3(4) . . ?
C19 N4 Zn1 127.7(4) . . ?
C45 N5 C38 111.2(6) . . ?
C45 N5 H5B 124.5 . . ?
C38 N5 H5B 124.3 . . ?
C54 N6 C51 105.6(7) . . ?
C54 N6 Zn2 123.8(6) . . ?
C51 N6 Zn2 130.4(5) . . ?
C59 N7 C56 107.1(6) . . ?
C59 N7 Zn2 128.5(5) . . ?
C56 N7 Zn2 124.3(5) . . ?
C64 N8 C61 105.3(6) . . ?
C64 N8 Zn2 126.6(5) . . ?
C61 N8 Zn2 128.0(5) . . ?
C66 N9 C69 108.8(6) . . ?
C66 N9 Zn2 121.7(5) . . ?
C69 N9 Zn2 126.7(5) . . ?
C2S N10 Zn2 123.6(8) . . ?
C2S N10 H10B 106.3 . . ?
Zn2 N10 H10B 106.2 . . ?
C2S N10 H10C 106.9 . . ?
Zn2 N10 H10C 106.3 . . ?
H10B N10 H10C 106.4 . . ?
N1 C1 C20 123.8(5) . . ?
N1 C1 C2 108.0(5) . . ?
C20 C1 C2 128.1(6) . . ?
C2S C1S O1 116.4(10) . . ?
C2S C1S H1 108.2 . . ?
O1 C1S H1 108.2 . . ?
C2S C1S H2 108.2 . . ?
O1 C1S H2 108.2 . . ?
H1 C1S H2 107.3 . . ?
C3 C2 C1 106.7(6) . . ?
C3 C2 C21 121.7(6) . . ?
C1 C2 C21 131.6(6) . . ?
C1S C2S N10 116.0(10) . . ?
C1S C2S C3S 127.4(12) . . ?
N10 C2S C3S 111.4(8) . . ?
C1S C2S H3 97.6 . . ?
N10 C2S H3 97.6 . . ?
C3S C2S H3 97.6 . . ?
C2 C3 C4 107.7(6) . . ?
C2 C3 C23 129.4(9) . . ?
C4 C3 C23 122.9(8) . . ?
C2 C3 C23A 122(2) . . ?
C4 C3 C23A 128(2) . . ?
C2S C3S H4 109.5 . . ?
C2S C3S H5 109.5 . . ?
H4 C3S H5 109.5 . . ?
C2S C3S H6 109.5 . . ?
H4 C3S H6 109.5 . . ?
H5 C3S H6 109.5 . . ?
N1 C4 C5 127.1(6) . . ?
N1 C4 C3 109.4(6) . . ?
C5 C4 C3 123.5(6) . . ?
C4 C5 C6 127.8(6) . . ?
C4 C5 H5A 116.1 . . ?
C6 C5 H5A 116.1 . . ?
N2 C6 C5 123.6(6) . . ?
N2 C6 C7 111.1(6) . . ?
C5 C6 C7 125.2(6) . . ?
C8 C7 C6 105.8(6) . . ?
C8 C7 C25 126.2(14) . . ?
C6 C7 C25 128.0(14) . . ?
C8 C7 C25A 132(2) . . ?
C6 C7 C25A 122(2) . . ?
C7 C8 C9 106.7(6) . . ?
C7 C8 C27 126.7(7) . . ?
C9 C8 C27 126.6(6) . . ?
N2 C9 C10 124.2(6) . . ?
N2 C9 C8 110.6(6) . . ?
C10 C9 C8 125.2(6) . . ?
C11 C10 C9 126.3(6) . . ?
C11 C10 H10A 116.8 . . ?
C9 C10 H10A 116.8 . . ?
N3 C11 C10 124.9(6) . . ?
N3 C11 C12 110.1(6) . . ?
C10 C11 C12 125.0(6) . . ?
C13 C12 C11 106.4(6) . . ?
C13 C12 C29 128.5(6) . . ?
C11 C12 C29 124.9(6) . . ?
C12 C13 C14 107.3(6) . . ?
C12 C13 C31 127.6(6) . . ?
C14 C13 C31 125.1(6) . . ?
C15 C14 N3 124.2(6) . . ?
C15 C14 C13 126.0(6) . . ?
N3 C14 C13 109.5(6) . . ?
C14 C15 C16 128.1(6) . . ?
C14 C15 H15A 115.9 . . ?
C16 C15 H15A 115.9 . . ?
N4 C16 C15 124.9(6) . . ?
N4 C16 C17 110.3(6) . . ?
C15 C16 C17 124.7(6) . . ?
C18 C17 C16 107.6(6) . . ?
C18 C17 C33 126.5(6) . . ?
C16 C17 C33 125.4(6) . . ?
C17 C18 C19 106.5(5) . . ?
C17 C18 C35 122.0(6) . . ?
C19 C18 C35 131.3(6) . . ?
N4 C19 C20 123.6(5) . . ?
N4 C19 C18 108.5(5) . . ?
C20 C19 C18 127.9(6) . . ?
C1 C20 C19 125.3(6) . . ?
C1 C20 C37 118.8(5) . . ?
C19 C20 C37 115.8(5) . . ?
C2 C21 C22 114.1(8) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 109.8(11) . . ?
C3 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C3 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24A C23A C3 96(4) . . ?
C24A C23A H23C 112.5 . . ?
C3 C23A H23C 112.5 . . ?
C24A C23A H23D 112.5 . . ?
C3 C23A H23D 112.5 . . ?
H23C C23A H23D 110.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C7 C25 C26 106.1(18) . . ?
C7 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
C7 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C25A C26A 93(3) . . ?
C7 C25A H25C 113.1 . . ?
C26A C25A H25C 113.1 . . ?
C7 C25A H25D 113.1 . . ?
C26A C25A H25D 113.1 . . ?
H25C C25A H25D 110.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28 C27 C8 111.9(6) . . ?
C28 C27 H27A 109.2 . . ?
C8 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C8 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.6(6) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.9(6) . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.1(6) . . ?
C17 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C17 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 115.9(6) . . ?
C18 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C18 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 117.0(6) . . ?
C38 C37 H37A 108.0 . . ?
C20 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C20 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C39 C38 N5 105.3(6) . . ?
C39 C38 C37 132.1(6) . . ?
N5 C38 C37 122.6(6) . . ?
C38 C39 C42 108.3(6) . . ?
C38 C39 C40 123.9(6) . . ?
C42 C39 C40 127.7(6) . . ?
C39 C40 C41 114.8(6) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C43A 123(3) . . ?
C45 C42 C39 107.1(6) . . ?
C43A C42 C39 130(3) . . ?
C45 C42 C43 128.9(14) . . ?
C39 C42 C43 124.0(13) . . ?
C44 C43 C42 109.2(19) . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43A C44A 110(4) . . ?
C42 C43A H43C 109.7 . . ?
C44A C43A H43C 109.7 . . ?
C42 C43A H43D 109.7 . . ?
C44A C43A H43D 109.7 . . ?
H43C C43A H43D 108.2 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N5 C45 C42 108.0(6) . . ?
N5 C45 C46 121.8(6) . . ?
C42 C45 C46 130.1(7) . . ?
C45 C46 C70 114.0(6) . . ?
C45 C46 H46A 108.8 . . ?
C70 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C70 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N6 C51 C70 121.4(7) . . ?
N6 C51 C52 109.4(7) . . ?
C70 C51 C52 129.2(8) . . ?
C71A C52 C53 107.7(15) . . ?
C71A C52 C51 138.7(14) . . ?
C53 C52 C51 106.4(8) . . ?
C53 C52 C71 123.7(9) . . ?
C51 C52 C71 129.0(10) . . ?
C52 C53 C54 107.3(8) . . ?
C52 C53 C73 127.6(9) . . ?
C54 C53 C73 125.1(9) . . ?
N6 C54 C55 125.2(8) . . ?
N6 C54 C53 111.4(8) . . ?
C55 C54 C53 123.0(8) . . ?
C56 C55 C54 128.3(7) . . ?
C56 C55 H55A 115.8 . . ?
C54 C55 H55A 115.8 . . ?
C55 C56 N7 124.9(7) . . ?
C55 C56 C57 126.8(7) . . ?
N7 C56 C57 108.3(7) . . ?
C58 C57 C56 107.4(7) . . ?
C58 C57 C75 125.3(10) . . ?
C56 C57 C75 127.0(10) . . ?
C58 C57 C75A 136.3(15) . . ?
C56 C57 C75A 115.4(15) . . ?
C57 C58 C59 107.8(7) . . ?
C57 C58 C77 127.9(7) . . ?
C59 C58 C77 124.1(8) . . ?
N7 C59 C60 124.2(7) . . ?
N7 C59 C58 109.4(7) . . ?
C60 C59 C58 126.2(8) . . ?
C59 C60 C61 127.2(7) . . ?
C59 C60 H60A 116.4 . . ?
C61 C60 H60A 116.4 . . ?
C60 C61 N8 124.1(7) . . ?
C60 C61 C62 126.1(7) . . ?
N8 C61 C62 109.8(6) . . ?
C63 C62 C61 107.9(7) . . ?
C63 C62 C79 126.9(7) . . ?
C61 C62 C79 125.1(7) . . ?
C62 C63 C64 105.7(7) . . ?
C62 C63 C81 128.6(7) . . ?
C64 C63 C81 125.2(7) . . ?
N8 C64 C65 122.9(7) . . ?
N8 C64 C63 111.3(7) . . ?
C65 C64 C63 125.8(7) . . ?
C66 C65 C64 127.8(7) . . ?
C66 C65 H65A 116.1 . . ?
C64 C65 H65A 116.1 . . ?
N9 C66 C65 126.4(7) . . ?
N9 C66 C67 108.8(7) . . ?
C65 C66 C67 124.5(7) . . ?
C68 C67 C66 108.4(7) . . ?
C68 C67 C83 127.7(7) . . ?
C66 C67 C83 123.8(7) . . ?
C67 C68 C69 106.6(7) . . ?
C67 C68 C85 120.0(7) . . ?
C69 C68 C85 133.3(7) . . ?
N9 C69 C70 125.1(7) . . ?
N9 C69 C68 107.4(7) . . ?
C70 C69 C68 127.5(7) . . ?
C69 C70 C51 126.6(8) . . ?
C69 C70 C46 116.2(7) . . ?
C51 C70 C46 117.2(7) . . ?
C72 C71 C52 108.2(11) . . ?
C72 C71 H71A 110.1 . . ?
C52 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C52 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C52 C71A C72A 97(2) . . ?
C52 C71A H71C 112.4 . . ?
C72A C71A H71C 112.4 . . ?
C52 C71A H71D 112.4 . . ?
C72A C71A H71D 112.4 . . ?
H71C C71A H71D 110.0 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C74 C73 C53 112.4(10) . . ?
C74 C73 H73A 109.1 . . ?
C53 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C53 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 102.2(11) . . ?
C57 C75 H75A 111.3 . . ?
C76 C75 H75A 111.3 . . ?
C57 C75 H75B 111.3 . . ?
C76 C75 H75B 111.3 . . ?
H75A C75 H75B 109.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C57 C75A C76A 93.9(19) . . ?
C57 C75A H75C 112.9 . . ?
C76A C75A H75C 112.9 . . ?
C57 C75A H75D 112.9 . . ?
C76A C75A H75D 112.9 . . ?
H75C C75A H75D 110.4 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C58 C77 C78 113.6(7) . . ?
C58 C77 H77A 108.9 . . ?
C78 C77 H77A 108.9 . . ?
C58 C77 H77B 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C62 111.9(8) . . ?
C80 C79 H79A 109.2 . . ?
C62 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
C62 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 115.4(8) . . ?
C63 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C63 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 112.6(7) . . ?
C67 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
C67 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C68 114.5(7) . . ?
C86 C85 H85A 108.6 . . ?
C68 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C68 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 175.7(6) . . . . ?
Zn1 N1 C1 C20 -10.5(10) . . . . ?
C4 N1 C1 C2 -2.9(7) . . . . ?
Zn1 N1 C1 C2 170.9(5) . . . . ?
Zn1 O1 C1S C2S 92.5(13) . . . . ?
N1 C1 C2 C3 3.6(8) . . . . ?
C20 C1 C2 C3 -174.9(7) . . . . ?
N1 C1 C2 C21 -173.0(8) . . . . ?
C20 C1 C2 C21 8.5(14) . . . . ?
O1 C1S C2S N10 42(2) . . . . ?
O1 C1S C2S C3S -165.8(13) . . . . ?
Zn2 N10 C2S C1S 92.2(14) . . . . ?
Zn2 N10 C2S C3S -64.3(14) . . . . ?
C1 C2 C3 C4 -2.8(8) . . . . ?
C21 C2 C3 C4 174.2(7) . . . . ?
C1 C2 C3 C23 177.9(11) . . . . ?
C21 C2 C3 C23 -5.1(16) . . . . ?
C1 C2 C3 C23A -165(2) . . . . ?
C21 C2 C3 C23A 12(3) . . . . ?
C1 N1 C4 C5 -179.8(7) . . . . ?
Zn1 N1 C4 C5 6.0(10) . . . . ?
C1 N1 C4 C3 1.3(8) . . . . ?
Zn1 N1 C4 C3 -173.0(4) . . . . ?
C2 C3 C4 N1 1.1(9) . . . . ?
C23 C3 C4 N1 -179.5(10) . . . . ?
C23A C3 C4 N1 162(2) . . . . ?
C2 C3 C4 C5 -178.0(7) . . . . ?
C23 C3 C4 C5 1.4(14) . . . . ?
C23A C3 C4 C5 -17(3) . . . . ?
N1 C4 C5 C6 -8.1(12) . . . . ?
C3 C4 C5 C6 170.7(7) . . . . ?
C9 N2 C6 C5 -177.2(7) . . . . ?
Zn1 N2 C6 C5 6.1(10) . . . . ?
C9 N2 C6 C7 1.4(8) . . . . ?
Zn1 N2 C6 C7 -175.2(5) . . . . ?
C4 C5 C6 N2 1.3(12) . . . . ?
C4 C5 C6 C7 -177.1(7) . . . . ?
N2 C6 C7 C8 -0.5(8) . . . . ?
C5 C6 C7 C8 178.1(7) . . . . ?
N2 C6 C7 C25 -178.4(16) . . . . ?
C5 C6 C7 C25 0.3(19) . . . . ?
N2 C6 C7 C25A 171(2) . . . . ?
C5 C6 C7 C25A -11(3) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C25 C7 C8 C9 177.3(16) . . . . ?
C25A C7 C8 C9 -170(3) . . . . ?
C6 C7 C8 C27 176.5(7) . . . . ?
C25 C7 C8 C27 -5.6(19) . . . . ?
C25A C7 C8 C27 7(3) . . . . ?
C6 N2 C9 C10 176.9(7) . . . . ?
Zn1 N2 C9 C10 -6.6(10) . . . . ?
C6 N2 C9 C8 -1.8(7) . . . . ?
Zn1 N2 C9 C8 174.8(4) . . . . ?
C7 C8 C9 N2 1.5(8) . . . . ?
C27 C8 C9 N2 -175.6(6) . . . . ?
C7 C8 C9 C10 -177.1(7) . . . . ?
C27 C8 C9 C10 5.8(12) . . . . ?
N2 C9 C10 C11 3.7(12) . . . . ?
C8 C9 C10 C11 -177.9(7) . . . . ?
C14 N3 C11 C10 179.0(7) . . . . ?
Zn1 N3 C11 C10 -0.8(11) . . . . ?
C14 N3 C11 C12 -1.4(8) . . . . ?
Zn1 N3 C11 C12 178.9(4) . . . . ?
C9 C10 C11 N3 0.1(12) . . . . ?
C9 C10 C11 C12 -179.4(7) . . . . ?
N3 C11 C12 C13 1.4(8) . . . . ?
C10 C11 C12 C13 -179.0(7) . . . . ?
N3 C11 C12 C29 176.0(6) . . . . ?
C10 C11 C12 C29 -4.4(12) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C29 C12 C13 C14 -175.1(6) . . . . ?
C11 C12 C13 C31 177.5(7) . . . . ?
C29 C12 C13 C31 3.2(12) . . . . ?
C11 N3 C14 C15 -172.8(7) . . . . ?
Zn1 N3 C14 C15 7.0(10) . . . . ?
C11 N3 C14 C13 0.9(8) . . . . ?
Zn1 N3 C14 C13 -179.4(4) . . . . ?
C12 C13 C14 C15 173.5(7) . . . . ?
C31 C13 C14 C15 -4.9(11) . . . . ?
C12 C13 C14 N3 0.0(8) . . . . ?
C31 C13 C14 N3 -178.4(6) . . . . ?
N3 C14 C15 C16 -5.0(12) . . . . ?
C13 C14 C15 C16 -177.6(7) . . . . ?
C19 N4 C16 C15 -174.0(6) . . . . ?
Zn1 N4 C16 C15 20.7(9) . . . . ?
C19 N4 C16 C17 3.1(7) . . . . ?
Zn1 N4 C16 C17 -162.1(4) . . . . ?
C14 C15 C16 N4 -10.4(11) . . . . ?
C14 C15 C16 C17 172.9(7) . . . . ?
N4 C16 C17 C18 -2.1(8) . . . . ?
C15 C16 C17 C18 175.1(6) . . . . ?
N4 C16 C17 C33 170.6(6) . . . . ?
C15 C16 C17 C33 -12.3(11) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C33 C17 C18 C19 -172.4(6) . . . . ?
C16 C17 C18 C35 174.8(6) . . . . ?
C33 C17 C18 C35 2.3(11) . . . . ?
C16 N4 C19 C20 175.3(6) . . . . ?
Zn1 N4 C19 C20 -20.3(9) . . . . ?
C16 N4 C19 C18 -3.0(7) . . . . ?
Zn1 N4 C19 C18 161.4(4) . . . . ?
C17 C18 C19 N4 1.8(7) . . . . ?
C35 C18 C19 N4 -172.3(6) . . . . ?
C17 C18 C19 C20 -176.4(6) . . . . ?
C35 C18 C19 C20 9.6(12) . . . . ?
N1 C1 C20 C19 1.3(11) . . . . ?
C2 C1 C20 C19 179.6(7) . . . . ?
N1 C1 C20 C37 177.8(6) . . . . ?
C2 C1 C20 C37 -3.9(11) . . . . ?
N4 C19 C20 C1 14.6(10) . . . . ?
C18 C19 C20 C1 -167.5(7) . . . . ?
N4 C19 C20 C37 -162.0(6) . . . . ?
C18 C19 C20 C37 15.9(10) . . . . ?
C3 C2 C21 C22 -92.6(9) . . . . ?
C1 C2 C21 C22 83.5(11) . . . . ?
C2 C3 C23 C24 99.0(13) . . . . ?
C4 C3 C23 C24 -80.3(13) . . . . ?
C2 C3 C23A C24A -105(3) . . . . ?
C4 C3 C23A C24A 97(4) . . . . ?
C8 C7 C25 C26 96(2) . . . . ?
C6 C7 C25 C26 -87(2) . . . . ?
C8 C7 C25A C26A -94(3) . . . . ?
C6 C7 C25A C26A 97(3) . . . . ?
C7 C8 C27 C28 93.4(9) . . . . ?
C9 C8 C27 C28 -90.1(9) . . . . ?
C13 C12 C29 C30 92.2(9) . . . . ?
C11 C12 C29 C30 -81.1(9) . . . . ?
C12 C13 C31 C32 -93.0(9) . . . . ?
C14 C13 C31 C32 85.1(8) . . . . ?
C18 C17 C33 C34 90.7(9) . . . . ?
C16 C17 C33 C34 -80.6(9) . . . . ?
C17 C18 C35 C36 81.1(8) . . . . ?
C19 C18 C35 C36 -105.7(8) . . . . ?
C1 C20 C37 C38 81.8(8) . . . . ?
C19 C20 C37 C38 -101.4(7) . . . . ?
C45 N5 C38 C39 0.4(8) . . . . ?
C45 N5 C38 C37 178.4(6) . . . . ?
C20 C37 C38 C39 -161.7(7) . . . . ?
C20 C37 C38 N5 20.9(9) . . . . ?
N5 C38 C39 C42 -0.9(8) . . . . ?
C37 C38 C39 C42 -178.6(7) . . . . ?
N5 C38 C39 C40 177.2(7) . . . . ?
C37 C38 C39 C40 -0.5(12) . . . . ?
C38 C39 C40 C41 -85.9(9) . . . . ?
C42 C39 C40 C41 91.9(10) . . . . ?
C38 C39 C42 C45 1.1(9) . . . . ?
C40 C39 C42 C45 -176.9(7) . . . . ?
C38 C39 C42 C43A -174(3) . . . . ?
C40 C39 C42 C43A 8(3) . . . . ?
C38 C39 C42 C43 -178.6(16) . . . . ?
C40 C39 C42 C43 3.4(19) . . . . ?
C45 C42 C43 C44 -98(2) . . . . ?
C39 C42 C43 C44 81(2) . . . . ?
C45 C42 C43A C44A 110(3) . . . . ?
C39 C42 C43A C44A -75(4) . . . . ?
C38 N5 C45 C42 0.3(8) . . . . ?
C38 N5 C45 C46 177.6(7) . . . . ?
C43A C42 C45 N5 174(3) . . . . ?
C39 C42 C45 N5 -0.9(9) . . . . ?
C43 C42 C45 N5 178.9(16) . . . . ?
C43A C42 C45 C46 -3(3) . . . . ?
C39 C42 C45 C46 -177.8(8) . . . . ?
C43 C42 C45 C46 2(2) . . . . ?
N5 C45 C46 C70 14.7(11) . . . . ?
C42 C45 C46 C70 -168.7(8) . . . . ?
C54 N6 C51 C70 176.4(7) . . . . ?
Zn2 N6 C51 C70 1.7(12) . . . . ?
C54 N6 C51 C52 -0.3(9) . . . . ?
Zn2 N6 C51 C52 -175.0(6) . . . . ?
N6 C51 C52 C71A 145(2) . . . . ?
C70 C51 C52 C71A -32(3) . . . . ?
N6 C51 C52 C53 0.0(11) . . . . ?
C70 C51 C52 C53 -176.3(9) . . . . ?
N6 C51 C52 C71 -168.9(10) . . . . ?
C70 C51 C52 C71 14.7(17) . . . . ?
C71A C52 C53 C54 -156.1(15) . . . . ?
C51 C52 C53 C54 0.3(11) . . . . ?
C71 C52 C53 C54 169.9(9) . . . . ?
C71A C52 C53 C73 26(2) . . . . ?
C51 C52 C53 C73 -177.5(10) . . . . ?
C71 C52 C53 C73 -7.8(18) . . . . ?
C51 N6 C54 C55 173.6(8) . . . . ?
Zn2 N6 C54 C55 -11.3(12) . . . . ?
C51 N6 C54 C53 0.5(9) . . . . ?
Zn2 N6 C54 C53 175.6(6) . . . . ?
C52 C53 C54 N6 -0.5(11) . . . . ?
C73 C53 C54 N6 177.3(9) . . . . ?
C52 C53 C54 C55 -173.8(9) . . . . ?
C73 C53 C54 C55 4.0(15) . . . . ?
N6 C54 C55 C56 -2.8(15) . . . . ?
C53 C54 C55 C56 169.6(9) . . . . ?
C54 C55 C56 N7 4.5(14) . . . . ?
C54 C55 C56 C57 -172.6(8) . . . . ?
C59 N7 C56 C55 -176.5(8) . . . . ?
Zn2 N7 C56 C55 8.2(11) . . . . ?
C59 N7 C56 C57 1.1(8) . . . . ?
Zn2 N7 C56 C57 -174.2(5) . . . . ?
C55 C56 C57 C58 177.5(8) . . . . ?
N7 C56 C57 C58 -0.1(9) . . . . ?
C55 C56 C57 C75 -8.8(15) . . . . ?
N7 C56 C57 C75 173.6(10) . . . . ?
C55 C56 C57 C75A 6.8(18) . . . . ?
N7 C56 C57 C75A -170.8(14) . . . . ?
C56 C57 C58 C59 -1.0(9) . . . . ?
C75 C57 C58 C59 -174.8(10) . . . . ?
C75A C57 C58 C59 166.9(18) . . . . ?
C56 C57 C58 C77 -175.9(8) . . . . ?
C75 C57 C58 C77 10.2(16) . . . . ?
C75A C57 C58 C77 -8(2) . . . . ?
C56 N7 C59 C60 -178.9(7) . . . . ?
Zn2 N7 C59 C60 -3.9(12) . . . . ?
C56 N7 C59 C58 -1.7(9) . . . . ?
Zn2 N7 C59 C58 173.3(5) . . . . ?
C57 C58 C59 N7 1.7(9) . . . . ?
C77 C58 C59 N7 176.9(7) . . . . ?
C57 C58 C59 C60 178.8(8) . . . . ?
C77 C58 C59 C60 -6.0(13) . . . . ?
N7 C59 C60 C61 -3.1(14) . . . . ?
C58 C59 C60 C61 -179.9(8) . . . . ?
C59 C60 C61 N8 2.1(14) . . . . ?
C59 C60 C61 C62 -174.7(8) . . . . ?
C64 N8 C61 C60 -178.5(8) . . . . ?
Zn2 N8 C61 C60 5.8(11) . . . . ?
C64 N8 C61 C62 -1.2(9) . . . . ?
Zn2 N8 C61 C62 -176.9(5) . . . . ?
C60 C61 C62 C63 178.6(8) . . . . ?
N8 C61 C62 C63 1.5(10) . . . . ?
C60 C61 C62 C79 -3.6(14) . . . . ?
N8 C61 C62 C79 179.3(8) . . . . ?
C61 C62 C63 C64 -1.0(9) . . . . ?
C79 C62 C63 C64 -178.8(8) . . . . ?
C61 C62 C63 C81 -172.7(9) . . . . ?
C79 C62 C63 C81 9.6(16) . . . . ?
C61 N8 C64 C65 -178.3(8) . . . . ?
Zn2 N8 C64 C65 -2.6(12) . . . . ?
C61 N8 C64 C63 0.6(9) . . . . ?
Zn2 N8 C64 C63 176.4(5) . . . . ?
C62 C63 C64 N8 0.3(10) . . . . ?
C81 C63 C64 N8 172.3(8) . . . . ?
C62 C63 C64 C65 179.2(8) . . . . ?
C81 C63 C64 C65 -8.8(14) . . . . ?
N8 C64 C65 C66 -3.7(14) . . . . ?
C63 C64 C65 C66 177.5(9) . . . . ?
C69 N9 C66 C65 -171.8(8) . . . . ?
Zn2 N9 C66 C65 26.2(11) . . . . ?
C69 N9 C66 C67 2.2(9) . . . . ?
Zn2 N9 C66 C67 -159.8(5) . . . . ?
C64 C65 C66 N9 -9.8(15) . . . . ?
C64 C65 C66 C67 177.1(8) . . . . ?
N9 C66 C67 C68 -1.6(9) . . . . ?
C65 C66 C67 C68 172.5(8) . . . . ?
N9 C66 C67 C83 175.0(7) . . . . ?
C65 C66 C67 C83 -10.8(13) . . . . ?
C66 C67 C68 C69 0.5(9) . . . . ?
C83 C67 C68 C69 -176.0(8) . . . . ?
C66 C67 C68 C85 177.1(7) . . . . ?
C83 C67 C68 C85 0.6(13) . . . . ?
C66 N9 C69 C70 177.4(8) . . . . ?
Zn2 N9 C69 C70 -21.8(11) . . . . ?
C66 N9 C69 C68 -1.9(9) . . . . ?
Zn2 N9 C69 C68 158.9(5) . . . . ?
C67 C68 C69 N9 0.9(9) . . . . ?
C85 C68 C69 N9 -175.2(8) . . . . ?
C67 C68 C69 C70 -178.4(8) . . . . ?
C85 C68 C69 C70 5.6(15) . . . . ?
N9 C69 C70 C51 13.9(13) . . . . ?
C68 C69 C70 C51 -167.0(8) . . . . ?
N9 C69 C70 C46 -166.0(7) . . . . ?
C68 C69 C70 C46 13.1(12) . . . . ?
N6 C51 C70 C69 -3.2(13) . . . . ?
C52 C51 C70 C69 172.8(9) . . . . ?
N6 C51 C70 C46 176.7(7) . . . . ?
C52 C51 C70 C46 -7.3(13) . . . . ?
C45 C46 C70 C69 -95.9(9) . . . . ?
C45 C46 C70 C51 84.2(9) . . . . ?
C53 C52 C71 C72 78.2(14) . . . . ?
C51 C52 C71 C72 -114.6(12) . . . . ?
C53 C52 C71A C72A -91(2) . . . . ?
C51 C52 C71A C72A 125(2) . . . . ?
C52 C53 C73 C74 -105.4(14) . . . . ?
C54 C53 C73 C74 77.3(12) . . . . ?
C58 C57 C75 C76 -103.0(13) . . . . ?
C56 C57 C75 C76 84.4(14) . . . . ?
C58 C57 C75A C76A 95(2) . . . . ?
C56 C57 C75A C76A -97.6(15) . . . . ?
C57 C58 C77 C78 94.4(11) . . . . ?
C59 C58 C77 C78 -79.8(10) . . . . ?
C63 C62 C79 C80 -92.7(11) . . . . ?
C61 C62 C79 C80 89.9(10) . . . . ?
C62 C63 C81 C82 90.8(12) . . . . ?
C64 C63 C81 C82 -79.4(11) . . . . ?
C68 C67 C83 C84 97.2(11) . . . . ?
C66 C67 C83 C84 -78.8(11) . . . . ?
C67 C68 C85 C86 82.0(11) . . . . ?
C69 C68 C85 C86 -102.4(11) . . . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.090




# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the ethyl group has orientation disorder which 
could not be resolved.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C25      --C26      .       0.28 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. Caused by the vibration of a terminal ethyl group.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C2S Check 
RESPONSE: The aminoalcohol substrate has orientation disorder which could 
not be resolved properly. The reported sample was the best out of several 
crystal tested.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C1S      - C2S      .       1.32 Ang.  
RESPONSE: aminoalcohol substrate has orientation disorder which could not 
be resolved properly. The reported sample was best out of many crystals used.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2169151'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H113 N10 O Zn2 [C1 H1 Cl3]'
_chemical_formula_sum            'C88 H114 Cl3 N10 O Zn2'
_chemical_formula_weight         1564.98

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3576(14)
_cell_length_b                   15.2387(15)
_cell_length_c                   20.936(2)
_cell_angle_alpha                82.666(2)
_cell_angle_beta                 75.427(2)
_cell_angle_gamma                65.717(2)
_cell_volume                     4039.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1662
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.746
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21037
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             13962
_reflns_number_gt                9163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+34.3095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13962
_refine_ls_number_parameters     921
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1182
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2339
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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_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 0.94756(9) 0.24783(7) 0.14454(5) 0.0373(3) Uani 1 1 d . . . . .
Zn2 Zn 0.63674(8) 0.49936(7) 0.40135(5) 0.0346(3) Uani 1 1 d . . . . .
O1 O 0.7802(7) 0.3977(6) 0.3281(5) 0.094(3) Uani 1 1 d . . . . .
N1 N 0.8500(6) 0.3172(5) 0.0792(3) 0.0327(17) Uani 1 1 d . . . . .
N2 N 0.9642(5) 0.1155(5) 0.1185(3) 0.0339(17) Uani 1 1 d . . . . .
N3 N 1.0739(5) 0.1754(5) 0.1886(3) 0.0300(16) Uani 1 1 d . . . . .
N4 N 0.9664(5) 0.3751(5) 0.1435(3) 0.0331(17) Uani 1 1 d . . . . .
N5 N 0.5428(5) 0.5280(5) 0.3355(3) 0.0300(16) Uani 1 1 d . . . . .
N6 N 0.5879(6) 0.3951(5) 0.4486(4) 0.043(2) Uani 1 1 d . . . . .
N7 N 0.7129(5) 0.4852(5) 0.4752(3) 0.0336(17) Uani 1 1 d . . . . .
N8 N 0.6662(5) 0.6195(5) 0.3621(3) 0.0272(15) Uani 1 1 d . . . . .
N9 N 0.6679(5) 0.6508(5) 0.1378(3) 0.0278(15) Uani 1 1 d . . . . .
H9A H 0.688230 0.599858 0.163949 0.033 Uiso 1 1 calc R U . . .
N10 N 0.8124(8) 0.2837(6) 0.2296(4) 0.071(3) Uani 1 1 d . . . . .
H10B H 0.788554 0.348271 0.234468 0.085 Uiso 1 1 calc R U . . .
H10C H 0.761743 0.273909 0.216349 0.085 Uiso 1 1 calc R U . . .
C1 C 0.8101(6) 0.4121(6) 0.0603(4) 0.0297(19) Uani 1 1 d . . . . .
C2 C 0.7310(6) 0.4271(6) 0.0219(4) 0.0292(19) Uani 1 1 d . . . . .
C3 C 0.7299(6) 0.3403(6) 0.0180(4) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.8055(7) 0.2719(6) 0.0519(4) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.8307(6) 0.1720(6) 0.0539(4) 0.0312(19) Uani 1 1 d . . . . .
H5A H 0.792817 0.151787 0.031934 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9027(7) 0.1011(6) 0.0835(4) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.9269(7) -0.0010(6) 0.0806(4) 0.033(2) Uani 1 1 d . . . . .
C8 C 1.0075(6) -0.0484(6) 0.1139(4) 0.0309(19) Uani 1 1 d . . . . .
C9 C 1.0276(6) 0.0264(6) 0.1370(4) 0.0289(19) Uani 1 1 d . . . . .
C10 C 1.1005(6) 0.0089(6) 0.1757(4) 0.0300(19) Uani 1 1 d . . . . .
H10A H 1.140743 -0.056509 0.185420 0.036 Uiso 1 1 calc R U . . .
C11 C 1.1196(6) 0.0786(6) 0.2014(4) 0.0252(18) Uani 1 1 d . . . . .
C12 C 1.1974(6) 0.0575(6) 0.2402(4) 0.0300(19) Uani 1 1 d . . . . .
C13 C 1.1985(6) 0.1431(6) 0.2499(4) 0.0303(19) Uani 1 1 d . . . . .
C14 C 1.1207(7) 0.2162(6) 0.2178(4) 0.035(2) Uani 1 1 d . . . . .
C15 C 1.0953(7) 0.3160(6) 0.2150(4) 0.035(2) Uani 1 1 d . . . . .
H15A H 1.128614 0.337392 0.239800 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0276(7) 0.3871(6) 0.1804(4) 0.034(2) Uani 1 1 d . . . . .
C17 C 1.0139(7) 0.4864(6) 0.1775(4) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.9446(6) 0.5354(6) 0.1379(4) 0.0273(18) Uani 1 1 d . . . . .
C19 C 0.9167(7) 0.4633(6) 0.1156(4) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.8464(7) 0.4798(6) 0.0747(4) 0.0306(19) Uani 1 1 d . . . . .
C21 C 0.6623(7) 0.5173(6) -0.0101(4) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.652523 0.574215 0.013082 0.041 Uiso 1 1 calc R U . . .
H21B H 0.592592 0.515682 -0.004929 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7078(6) 0.5284(6) -0.0832(4) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.659644 0.587078 -0.101429 0.051 Uiso 1 1 calc R U . . .
H22B H 0.717454 0.472473 -0.106521 0.051 Uiso 1 1 calc R U . . .
H22C H 0.775531 0.532885 -0.088583 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6616(6) 0.3165(6) -0.0152(4) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.705801 0.259384 -0.042666 0.040 Uiso 1 1 calc R U . . .
H23B H 0.630694 0.371057 -0.044966 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5735(7) 0.2960(7) 0.0333(5) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.526506 0.289870 0.008973 0.064 Uiso 1 1 calc R U . . .
H24B H 0.534036 0.349120 0.063971 0.064 Uiso 1 1 calc R U . . .
H24C H 0.603297 0.235923 0.058149 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8723(7) -0.0435(7) 0.0503(5) 0.040(2) Uani 1 1 d . . . . .
H25A H 0.919357 -0.110976 0.038875 0.048 Uiso 1 1 calc R U . . .
H25B H 0.856637 -0.007266 0.008957 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7722(9) -0.0418(9) 0.0955(5) 0.068(4) Uani 1 1 d . . . . .
H26A H 0.744539 -0.079103 0.076544 0.101 Uiso 1 1 calc R U . . .
H26B H 0.720841 0.024867 0.100881 0.101 Uiso 1 1 calc R U . . .
H26C H 0.785799 -0.070162 0.138678 0.101 Uiso 1 1 calc R U . . .
C27 C 1.0578(7) -0.1541(6) 0.1290(4) 0.035(2) Uani 1 1 d . . . . .
H27A H 1.133422 -0.172303 0.125591 0.042 Uiso 1 1 calc R U . . .
H27B H 1.050951 -0.190150 0.095466 0.042 Uiso 1 1 calc R U . . .
C28 C 1.0098(8) -0.1837(7) 0.1974(5) 0.047(3) Uani 1 1 d . . . . .
H28A H 1.048450 -0.252558 0.205550 0.070 Uiso 1 1 calc R U . . .
H28B H 0.936342 -0.171084 0.199890 0.070 Uiso 1 1 calc R U . . .
H28C H 1.013811 -0.146546 0.230782 0.070 Uiso 1 1 calc R U . . .
C29 C 1.2600(6) -0.0400(6) 0.2640(4) 0.033(2) Uani 1 1 d . . . . .
H29A H 1.318660 -0.037435 0.279284 0.040 Uiso 1 1 calc R U . . .
H29B H 1.290308 -0.084496 0.226705 0.040 Uiso 1 1 calc R U . . .
C30 C 1.1953(8) -0.0799(7) 0.3205(4) 0.044(2) Uani 1 1 d . . . . .
H30A H 1.240406 -0.144053 0.334312 0.066 Uiso 1 1 calc R U . . .
H30B H 1.138128 -0.084252 0.305345 0.066 Uiso 1 1 calc R U . . .
H30C H 1.166091 -0.036793 0.357934 0.066 Uiso 1 1 calc R U . . .
C31 C 1.2675(7) 0.1612(7) 0.2837(5) 0.043(2) Uani 1 1 d . . . . .
H31A H 1.292675 0.107259 0.315320 0.052 Uiso 1 1 calc R U . . .
H31B H 1.226995 0.220871 0.309091 0.052 Uiso 1 1 calc R U . . .
C32 C 1.3619(9) 0.1714(9) 0.2344(7) 0.081(4) Uani 1 1 d . . . . .
H32A H 1.408664 0.178413 0.258427 0.121 Uiso 1 1 calc R U . . .
H32B H 1.337409 0.228306 0.205635 0.121 Uiso 1 1 calc R U . . .
H32C H 1.399814 0.113854 0.207472 0.121 Uiso 1 1 calc R U . . .
C33 C 1.0595(7) 0.5289(6) 0.2164(4) 0.033(2) Uani 1 1 d . . . . .
H33A H 1.065485 0.587573 0.192852 0.039 Uiso 1 1 calc R U . . .
H33B H 1.130861 0.482065 0.219090 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9943(7) 0.5542(7) 0.2850(4) 0.042(2) Uani 1 1 d . . . . .
H34A H 1.026449 0.582424 0.308069 0.063 Uiso 1 1 calc R U . . .
H34B H 0.990221 0.495892 0.309103 0.063 Uiso 1 1 calc R U . . .
H34C H 0.923573 0.600806 0.282638 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9114(7) 0.6421(6) 0.1247(4) 0.034(2) Uani 1 1 d . . . . .
H35A H 0.908089 0.672834 0.164598 0.041 Uiso 1 1 calc R U . . .
H35B H 0.840221 0.669293 0.115666 0.041 Uiso 1 1 calc R U . . .
C36 C 0.9861(7) 0.6661(7) 0.0664(5) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.961163 0.736069 0.059345 0.063 Uiso 1 1 calc R U . . .
H36B H 0.988965 0.636496 0.026610 0.063 Uiso 1 1 calc R U . . .
H36C H 1.056249 0.640956 0.075616 0.063 Uiso 1 1 calc R U . . .
C37 C 0.8110(6) 0.5771(5) 0.0386(4) 0.0268(18) Uani 1 1 d . . . . .
H37A H 0.868971 0.599393 0.029430 0.032 Uiso 1 1 calc R U . . .
H37B H 0.800875 0.567140 -0.004542 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7142(6) 0.6563(6) 0.0715(4) 0.0289(19) Uani 1 1 d . . . . .
C39 C 0.6580(8) 0.7478(6) 0.0492(4) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.5782(7) 0.7975(6) 0.1026(4) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.5861(6) 0.7360(6) 0.1563(4) 0.0289(19) Uani 1 1 d . . . . .
C42 C 0.5218(6) 0.7500(6) 0.2256(4) 0.0300(19) Uani 1 1 d . . . . .
H42A H 0.450719 0.756065 0.225008 0.036 Uiso 1 1 calc R U . . .
H42B H 0.514852 0.811632 0.241030 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6692(10) 0.7856(8) -0.0236(7) 0.079(4) Uani 1 1 d . . . . .
H43A H 0.677911 0.735725 -0.053136 0.095 Uiso 1 1 calc R U . . .
H43B H 0.606077 0.843626 -0.028692 0.095 Uiso 1 1 calc R U . . .
C44 C 0.7551(13) 0.8075(12) -0.0390(7) 0.107(5) Uani 1 1 d . . . . .
H44A H 0.768759 0.825598 -0.085936 0.161 Uiso 1 1 calc R U . . .
H44B H 0.815705 0.751230 -0.029584 0.161 Uiso 1 1 calc R U . . .
H44C H 0.742674 0.861339 -0.012435 0.161 Uiso 1 1 calc R U . . .
C45 C 0.4963(8) 0.8996(7) 0.1011(5) 0.051(3) Uani 1 1 d . . . . .
H45A H 0.474713 0.926216 0.145735 0.062 Uiso 1 1 calc R U . . .
H45B H 0.528446 0.939656 0.070494 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4003(8) 0.9072(7) 0.0801(5) 0.064(3) Uani 1 1 d . . . . .
H46A H 0.347280 0.973164 0.085980 0.095 Uiso 1 1 calc R U . . .
H46B H 0.372070 0.862521 0.107161 0.095 Uiso 1 1 calc R U . . .
H46C H 0.418995 0.890779 0.033551 0.095 Uiso 1 1 calc R U . . .
C51 C 0.5266(6) 0.5965(6) 0.2849(4) 0.0297(19) Uani 1 1 d . . . . .
C52 C 0.4665(7) 0.5769(6) 0.2448(4) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.4515(8) 0.4971(7) 0.2710(5) 0.047(3) Uani 1 1 d . . . . .
C54 C 0.4942(7) 0.4697(6) 0.3294(4) 0.038(2) Uani 1 1 d . . . . .
C55 C 0.4843(7) 0.3950(7) 0.3728(4) 0.040(2) Uani 1 1 d . . . . .
H55A H 0.444239 0.364012 0.363018 0.048 Uiso 1 1 calc R U . . .
C56 C 0.5265(8) 0.3597(6) 0.4293(4) 0.042(2) Uani 1 1 d . . . . .
C57 C 0.5141(7) 0.2802(6) 0.4716(4) 0.035(2) Uani 1 1 d . . . . .
C58 C 0.5695(7) 0.2684(6) 0.5186(4) 0.036(2) Uani 1 1 d . . . . .
C59 C 0.6140(7) 0.3397(7) 0.5047(4) 0.041(2) Uani 1 1 d . . . . .
C60 C 0.6750(8) 0.3537(7) 0.5406(5) 0.045(2) Uani 1 1 d . . . . .
H60A H 0.685561 0.314157 0.579246 0.053 Uiso 1 1 calc R U . . .
C61 C 0.7237(8) 0.4201(7) 0.5266(4) 0.042(2) Uani 1 1 d . . . . .
C62 C 0.7871(8) 0.4306(7) 0.5657(5) 0.047(3) Uani 1 1 d . . . . .
C63 C 0.8150(7) 0.5039(6) 0.5381(4) 0.036(2) Uani 1 1 d . . . . .
C64 C 0.7698(6) 0.5361(6) 0.4800(4) 0.0310(19) Uani 1 1 d . . . . .
C65 C 0.7753(6) 0.6121(6) 0.4382(4) 0.0306(19) Uani 1 1 d . . . . .
H65A H 0.817319 0.641715 0.446920 0.037 Uiso 1 1 calc R U . . .
C66 C 0.7275(6) 0.6520(6) 0.3846(4) 0.0302(19) Uani 1 1 d . . . . .
C67 C 0.7337(6) 0.7351(6) 0.3460(4) 0.0307(19) Uani 1 1 d . . . . .
C68 C 0.6764(6) 0.7536(6) 0.2999(4) 0.0302(19) Uani 1 1 d . . . . .
C69 C 0.6327(6) 0.6796(6) 0.3101(4) 0.0290(19) Uani 1 1 d . . . . .
C70 C 0.5642(6) 0.6708(6) 0.2756(4) 0.0284(19) Uani 1 1 d . . . . .
C71 C 0.4308(7) 0.6243(7) 0.1819(4) 0.040(2) Uani 1 1 d . . . . .
H71A H 0.440016 0.574341 0.152233 0.048 Uiso 1 1 calc R U . . .
H71B H 0.474130 0.660139 0.158639 0.048 Uiso 1 1 calc R U . . .
C72 C 0.3156(7) 0.6934(8) 0.1987(4) 0.049(3) Uani 1 1 d . . . . .
H72A H 0.294465 0.727103 0.158302 0.074 Uiso 1 1 calc R U . . .
H72B H 0.306112 0.740481 0.230088 0.074 Uiso 1 1 calc R U . . .
H72C H 0.272404 0.656934 0.218393 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4060(9) 0.4392(9) 0.2428(5) 0.064(3) Uani 1 1 d . . . . .
H73A H 0.363972 0.480192 0.211118 0.076 Uiso 1 1 calc R U . . .
H73B H 0.359514 0.418257 0.278926 0.076 Uiso 1 1 calc R U . . .
C74 C 0.4974(13) 0.3487(9) 0.2069(6) 0.092(5) Uani 1 1 d . . . . .
H74A H 0.468138 0.313522 0.187302 0.138 Uiso 1 1 calc R U . . .
H74B H 0.536495 0.306494 0.238934 0.138 Uiso 1 1 calc R U . . .
H74C H 0.544567 0.369579 0.172119 0.138 Uiso 1 1 calc R U . . .
C75 C 0.4544(7) 0.2246(6) 0.4628(4) 0.039(2) Uani 1 1 d . . . . .
H75A H 0.385780 0.270978 0.454585 0.047 Uiso 1 1 calc R U . . .
H75B H 0.440406 0.189595 0.504842 0.047 Uiso 1 1 calc R U . . .
C76 C 0.5052(8) 0.1521(7) 0.4077(5) 0.048(2) Uani 1 1 d . . . . .
H76A H 0.464349 0.112876 0.411100 0.071 Uiso 1 1 calc R U . . .
H76B H 0.576728 0.110228 0.411664 0.071 Uiso 1 1 calc R U . . .
H76C H 0.507029 0.186439 0.364779 0.071 Uiso 1 1 calc R U . . .
C77 C 0.5830(7) 0.1938(6) 0.5737(4) 0.035(2) Uani 1 1 d . . . . .
H77A H 0.515700 0.186799 0.592124 0.042 Uiso 1 1 calc R U . . .
H77B H 0.601564 0.215886 0.609400 0.042 Uiso 1 1 calc R U . . .
C78 C 0.6687(8) 0.0950(7) 0.5506(5) 0.047(2) Uani 1 1 d . . . . .
H78A H 0.675639 0.048966 0.588105 0.071 Uiso 1 1 calc R U . . .
H78B H 0.735592 0.101469 0.532490 0.071 Uiso 1 1 calc R U . . .
H78C H 0.649421 0.071694 0.516380 0.071 Uiso 1 1 calc R U . . .
C79 C 0.8149(9) 0.3720(8) 0.6271(5) 0.060(3) Uani 1 1 d . . . . .
H79A H 0.828161 0.410574 0.655689 0.072 Uiso 1 1 calc R U . . .
H79B H 0.755141 0.356130 0.652028 0.072 Uiso 1 1 calc R U . . .
C80 C 0.9106(9) 0.2801(9) 0.6102(6) 0.073(4) Uani 1 1 d . . . . .
H80A H 0.926909 0.243929 0.650930 0.110 Uiso 1 1 calc R U . . .
H80B H 0.970075 0.295683 0.585942 0.110 Uiso 1 1 calc R U . . .
H80C H 0.897067 0.241110 0.582757 0.110 Uiso 1 1 calc R U . . .
C81 C 0.8807(7) 0.5459(7) 0.5595(4) 0.041(2) Uani 1 1 d . . . . .
H81A H 0.913500 0.575437 0.520411 0.049 Uiso 1 1 calc R U . . .
H81B H 0.937572 0.493159 0.576812 0.049 Uiso 1 1 calc R U . . .
C82 C 0.8190(8) 0.6208(9) 0.6116(6) 0.071(4) Uani 1 1 d . . . . .
H82A H 0.866256 0.643745 0.624238 0.107 Uiso 1 1 calc R U . . .
H82B H 0.785936 0.592293 0.650433 0.107 Uiso 1 1 calc R U . . .
H82C H 0.764889 0.675014 0.594029 0.107 Uiso 1 1 calc R U . . .
C83 C 0.7965(7) 0.7891(7) 0.3565(4) 0.041(2) Uani 1 1 d . . . . .
H83A H 0.811275 0.825636 0.315318 0.050 Uiso 1 1 calc R U . . .
H83B H 0.864511 0.741715 0.364879 0.050 Uiso 1 1 calc R U . . .
C84 C 0.7427(8) 0.8590(7) 0.4134(5) 0.052(3) Uani 1 1 d . . . . .
H84A H 0.783481 0.897184 0.413294 0.078 Uiso 1 1 calc R U . . .
H84B H 0.737960 0.822606 0.455400 0.078 Uiso 1 1 calc R U . . .
H84C H 0.672106 0.902047 0.408162 0.078 Uiso 1 1 calc R U . . .
C85 C 0.6686(7) 0.8348(6) 0.2492(4) 0.039(2) Uani 1 1 d . . . . .
H85A H 0.653783 0.818379 0.209650 0.046 Uiso 1 1 calc R U . . .
H85B H 0.737194 0.840382 0.235795 0.046 Uiso 1 1 calc R U . . .
C86 C 0.5843(8) 0.9325(7) 0.2731(5) 0.054(3) Uani 1 1 d . . . . .
H86A H 0.580907 0.980397 0.236817 0.081 Uiso 1 1 calc R U . . .
H86B H 0.601642 0.952459 0.309767 0.081 Uiso 1 1 calc R U . . .
H86C H 0.516303 0.927372 0.288139 0.081 Uiso 1 1 calc R U . . .
C87 C 0.813(2) 0.2421(11) 0.2940(6) 0.159(10) Uani 1 1 d . . . . .
H87A H 0.735354 0.263834 0.308206 0.191 Uiso 1 1 calc R U . . .
C88 C 0.8206(17) 0.2952(13) 0.3365(9) 0.146(7) Uani 1 1 d . U . . .
H88A H 0.895808 0.272935 0.336614 0.176 Uiso 1 1 calc R U . . .
H88B H 0.785384 0.280071 0.380960 0.176 Uiso 1 1 calc R U . . .
C89 C 0.8355(15) 0.1313(12) 0.2902(10) 0.164(11) Uani 1 1 d . . . . .
H89A H 0.908195 0.099260 0.263309 0.197 Uiso 1 1 calc R U . . .
C90 C 0.7657(18) 0.1094(16) 0.2608(10) 0.183(13) Uani 1 1 d . . . . .
H90A H 0.796794 0.040807 0.250743 0.275 Uiso 1 1 calc R U . . .
H90B H 0.755601 0.148055 0.220081 0.275 Uiso 1 1 calc R U . . .
H90C H 0.697926 0.124440 0.291988 0.275 Uiso 1 1 calc R U . . .
C91 C 0.837(2) 0.0938(18) 0.3659(12) 0.253(16) Uani 1 1 d . . . . .
H91A H 0.872638 0.023435 0.367387 0.380 Uiso 1 1 calc R U . . .
H91B H 0.765057 0.113103 0.391945 0.380 Uiso 1 1 calc R U . . .
H91C H 0.874562 0.122102 0.384267 0.380 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.060(7) . ?
Zn1 N4 2.063(7) . ?
Zn1 N3 2.072(6) . ?
Zn1 N1 2.080(6) . ?
Zn1 N10 2.208(9) . ?
Zn2 N6 2.039(7) . ?
Zn2 N7 2.051(6) . ?
Zn2 N5 2.052(6) . ?
Zn2 N8 2.070(6) . ?
Zn2 O1 2.321(9) . ?
O1 C88 1.430(18) . ?
N1 C4 1.363(10) . ?
N1 C1 1.365(10) . ?
N2 C9 1.360(10) . ?
N2 C6 1.374(10) . ?
N3 C14 1.364(10) . ?
N3 C11 1.367(10) . ?
N4 C19 1.369(10) . ?
N4 C16 1.383(10) . ?
N5 C54 1.369(11) . ?
N5 C51 1.381(10) . ?
N6 C56 1.362(11) . ?
N6 C59 1.394(10) . ?
N7 C61 1.361(10) . ?
N7 C64 1.364(10) . ?
N8 C66 1.367(10) . ?
N8 C69 1.379(9) . ?
N9 C41 1.364(10) . ?
N9 C38 1.388(9) . ?
N10 C87 1.415(14) . ?
C1 C20 1.424(11) . ?
C1 C2 1.479(10) . ?
C2 C3 1.343(11) . ?
C2 C21 1.515(11) . ?
C3 C4 1.427(11) . ?
C3 C23 1.509(11) . ?
C4 C5 1.410(11) . ?
C5 C6 1.362(11) . ?
C6 C7 1.455(11) . ?
C7 C8 1.393(11) . ?
C7 C25 1.485(11) . ?
C8 C9 1.449(11) . ?
C8 C27 1.499(11) . ?
C9 C10 1.402(10) . ?
C10 C11 1.396(11) . ?
C11 C12 1.452(10) . ?
C12 C13 1.352(11) . ?
C12 C29 1.483(11) . ?
C13 C14 1.451(11) . ?
C13 C31 1.479(11) . ?
C14 C15 1.407(11) . ?
C15 C16 1.388(11) . ?
C16 C17 1.440(11) . ?
C17 C18 1.371(11) . ?
C17 C33 1.503(11) . ?
C18 C19 1.475(11) . ?
C18 C35 1.504(11) . ?
C19 C20 1.411(11) . ?
C20 C37 1.521(10) . ?
C21 C22 1.522(11) . ?
C23 C24 1.525(11) . ?
C25 C26 1.501(13) . ?
C27 C28 1.525(12) . ?
C29 C30 1.536(12) . ?
C31 C32 1.535(15) . ?
C33 C34 1.503(11) . ?
C35 C36 1.525(11) . ?
C37 C38 1.487(11) . ?
C38 C39 1.383(11) . ?
C39 C40 1.412(12) . ?
C39 C43 1.552(15) . ?
C40 C41 1.365(11) . ?
C40 C45 1.519(12) . ?
C41 C42 1.498(11) . ?
C42 C70 1.522(10) . ?
C43 C44 1.357(17) . ?
C45 C46 1.507(14) . ?
C51 C70 1.417(11) . ?
C51 C52 1.475(11) . ?
C52 C53 1.346(12) . ?
C52 C71 1.520(11) . ?
C53 C54 1.443(11) . ?
C53 C73 1.535(14) . ?
C54 C55 1.395(12) . ?
C55 C56 1.410(11) . ?
C56 C57 1.452(11) . ?
C57 C58 1.366(12) . ?
C57 C75 1.485(12) . ?
C58 C59 1.438(12) . ?
C58 C77 1.503(11) . ?
C59 C60 1.381(12) . ?
C60 C61 1.414(13) . ?
C61 C62 1.434(12) . ?
C62 C63 1.352(12) . ?
C62 C79 1.510(12) . ?
C63 C64 1.458(11) . ?
C63 C81 1.509(12) . ?
C64 C65 1.375(11) . ?
C65 C66 1.405(11) . ?
C66 C67 1.435(11) . ?
C67 C68 1.352(11) . ?
C67 C83 1.515(12) . ?
C68 C69 1.471(11) . ?
C68 C85 1.510(11) . ?
C69 C70 1.412(11) . ?
C71 C72 1.529(12) . ?
C73 C74 1.571(17) . ?
C75 C76 1.524(12) . ?
C77 C78 1.543(12) . ?
C79 C80 1.507(16) . ?
C81 C82 1.510(13) . ?
C83 C84 1.529(13) . ?
C85 C86 1.528(13) . ?
C87 C88 1.33(2) . ?
C87 C89 1.59(2) . ?
C89 C90 1.46(3) . ?
C89 C91 1.62(3) . ?

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
N2 Zn1 N4 161.9(3) . . ?
N2 Zn1 N3 87.5(3) . . ?
N4 Zn1 N3 90.8(3) . . ?
N2 Zn1 N1 90.9(3) . . ?
N4 Zn1 N1 86.3(3) . . ?
N3 Zn1 N1 165.7(3) . . ?
N2 Zn1 N10 102.7(3) . . ?
N4 Zn1 N10 95.3(3) . . ?
N3 Zn1 N10 102.8(3) . . ?
N1 Zn1 N10 91.4(3) . . ?
N6 Zn2 N7 88.5(3) . . ?
N6 Zn2 N5 91.5(3) . . ?
N7 Zn2 N5 171.9(3) . . ?
N6 Zn2 N8 171.4(3) . . ?
N7 Zn2 N8 91.3(3) . . ?
N5 Zn2 N8 87.5(3) . . ?
N6 Zn2 O1 96.1(4) . . ?
N7 Zn2 O1 96.6(3) . . ?
N5 Zn2 O1 91.4(3) . . ?
N8 Zn2 O1 92.5(3) . . ?
C88 O1 Zn2 122.7(11) . . ?
C4 N1 C1 107.1(6) . . ?
C4 N1 Zn1 122.7(5) . . ?
C1 N1 Zn1 129.9(5) . . ?
C9 N2 C6 106.1(7) . . ?
C9 N2 Zn1 128.6(5) . . ?
C6 N2 Zn1 125.0(5) . . ?
C14 N3 C11 105.6(6) . . ?
C14 N3 Zn1 126.4(5) . . ?
C11 N3 Zn1 127.6(5) . . ?
C19 N4 C16 106.9(7) . . ?
C19 N4 Zn1 130.2(6) . . ?
C16 N4 Zn1 122.5(5) . . ?
C54 N5 C51 106.8(6) . . ?
C54 N5 Zn2 123.0(5) . . ?
C51 N5 Zn2 129.6(5) . . ?
C56 N6 C59 104.0(7) . . ?
C56 N6 Zn2 127.0(6) . . ?
C59 N6 Zn2 128.8(6) . . ?
C61 N7 C64 105.7(7) . . ?
C61 N7 Zn2 127.9(6) . . ?
C64 N7 Zn2 126.2(5) . . ?
C66 N8 C69 107.3(7) . . ?
C66 N8 Zn2 123.6(5) . . ?
C69 N8 Zn2 129.1(5) . . ?
C41 N9 C38 110.0(6) . . ?
C87 N10 Zn1 126.0(12) . . ?
N1 C1 C20 122.7(7) . . ?
N1 C1 C2 108.5(7) . . ?
C20 C1 C2 128.7(7) . . ?
C3 C2 C1 106.3(7) . . ?
C3 C2 C21 122.7(7) . . ?
C1 C2 C21 131.0(8) . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 C23 127.5(7) . . ?
C4 C3 C23 124.7(8) . . ?
N1 C4 C5 126.4(7) . . ?
N1 C4 C3 110.2(7) . . ?
C5 C4 C3 123.4(7) . . ?
C6 C5 C4 127.9(8) . . ?
C5 C6 N2 125.1(8) . . ?
C5 C6 C7 124.1(7) . . ?
N2 C6 C7 110.8(7) . . ?
C8 C7 C6 105.7(7) . . ?
C8 C7 C25 128.2(8) . . ?
C6 C7 C25 126.1(7) . . ?
C7 C8 C9 106.0(7) . . ?
C7 C8 C27 127.9(8) . . ?
C9 C8 C27 125.9(7) . . ?
N2 C9 C10 124.6(7) . . ?
N2 C9 C8 111.4(7) . . ?
C10 C9 C8 124.0(7) . . ?
C11 C10 C9 126.1(7) . . ?
N3 C11 C10 124.5(7) . . ?
N3 C11 C12 110.8(7) . . ?
C10 C11 C12 124.5(7) . . ?
C13 C12 C11 106.2(7) . . ?
C13 C12 C29 128.9(7) . . ?
C11 C12 C29 124.9(7) . . ?
C12 C13 C14 106.7(7) . . ?
C12 C13 C31 128.0(8) . . ?
C14 C13 C31 125.3(8) . . ?
N3 C14 C15 122.8(7) . . ?
N3 C14 C13 110.6(7) . . ?
C15 C14 C13 126.5(8) . . ?
C16 C15 C14 128.1(8) . . ?
N4 C16 C15 127.0(8) . . ?
N4 C16 C17 110.1(7) . . ?
C15 C16 C17 122.9(8) . . ?
C18 C17 C16 107.3(7) . . ?
C18 C17 C33 126.9(7) . . ?
C16 C17 C33 125.5(7) . . ?
C17 C18 C19 106.2(7) . . ?
C17 C18 C35 121.5(7) . . ?
C19 C18 C35 132.4(7) . . ?
N4 C19 C20 123.4(7) . . ?
N4 C19 C18 109.5(7) . . ?
C20 C19 C18 127.0(7) . . ?
C19 C20 C1 126.3(7) . . ?
C19 C20 C37 117.2(7) . . ?
C1 C20 C37 116.4(7) . . ?
C2 C21 C22 113.0(7) . . ?
C3 C23 C24 113.4(7) . . ?
C7 C25 C26 112.3(8) . . ?
C8 C27 C28 113.1(7) . . ?
C12 C29 C30 112.9(7) . . ?
C13 C31 C32 111.5(8) . . ?
C17 C33 C34 112.5(7) . . ?
C18 C35 C36 112.3(7) . . ?
C38 C37 C20 118.1(7) . . ?
C39 C38 N9 106.1(7) . . ?
C39 C38 C37 131.4(8) . . ?
N9 C38 C37 122.3(7) . . ?
C38 C39 C40 108.3(7) . . ?
C38 C39 C43 126.3(9) . . ?
C40 C39 C43 124.9(8) . . ?
C41 C40 C39 107.5(7) . . ?
C41 C40 C45 125.6(8) . . ?
C39 C40 C45 127.0(8) . . ?
N9 C41 C40 108.1(7) . . ?
N9 C41 C42 121.3(7) . . ?
C40 C41 C42 130.6(8) . . ?
C41 C42 C70 115.9(7) . . ?
C44 C43 C39 107.1(13) . . ?
C46 C45 C40 114.0(9) . . ?
N5 C51 C70 123.3(7) . . ?
N5 C51 C52 108.5(7) . . ?
C70 C51 C52 128.3(7) . . ?
C53 C52 C51 107.0(7) . . ?
C53 C52 C71 120.6(8) . . ?
C51 C52 C71 132.2(8) . . ?
C52 C53 C54 107.3(8) . . ?
C52 C53 C73 127.8(8) . . ?
C54 C53 C73 124.8(8) . . ?
N5 C54 C55 126.4(8) . . ?
N5 C54 C53 110.2(8) . . ?
C55 C54 C53 123.3(8) . . ?
C54 C55 C56 128.0(9) . . ?
N6 C56 C55 122.8(8) . . ?
N6 C56 C57 112.5(7) . . ?
C55 C56 C57 124.7(9) . . ?
C58 C57 C56 105.3(8) . . ?
C58 C57 C75 129.0(8) . . ?
C56 C57 C75 125.7(8) . . ?
C57 C58 C59 107.1(7) . . ?
C57 C58 C77 126.4(8) . . ?
C59 C58 C77 126.5(8) . . ?
C60 C59 N6 122.7(8) . . ?
C60 C59 C58 126.2(8) . . ?
N6 C59 C58 111.0(8) . . ?
C59 C60 C61 127.6(8) . . ?
N7 C61 C60 124.1(8) . . ?
N7 C61 C62 110.9(8) . . ?
C60 C61 C62 124.9(8) . . ?
C63 C62 C61 107.1(8) . . ?
C63 C62 C79 126.8(9) . . ?
C61 C62 C79 126.0(9) . . ?
C62 C63 C64 105.8(8) . . ?
C62 C63 C81 129.5(8) . . ?
C64 C63 C81 124.8(8) . . ?
N7 C64 C65 123.6(7) . . ?
N7 C64 C63 110.4(7) . . ?
C65 C64 C63 125.8(8) . . ?
C64 C65 C66 129.2(8) . . ?
N8 C66 C65 125.5(7) . . ?
N8 C66 C67 109.6(7) . . ?
C65 C66 C67 124.9(8) . . ?
C68 C67 C66 108.2(7) . . ?
C68 C67 C83 127.7(8) . . ?
C66 C67 C83 124.0(7) . . ?
C67 C68 C69 106.2(7) . . ?
C67 C68 C85 122.3(8) . . ?
C69 C68 C85 131.5(7) . . ?
N8 C69 C70 123.8(7) . . ?
N8 C69 C68 108.7(7) . . ?
C70 C69 C68 127.5(7) . . ?
C69 C70 C51 126.2(7) . . ?
C69 C70 C42 118.1(7) . . ?
C51 C70 C42 115.6(7) . . ?
C52 C71 C72 109.9(7) . . ?
C53 C73 C74 109.8(9) . . ?
C57 C75 C76 116.9(8) . . ?
C58 C77 C78 112.2(7) . . ?
C80 C79 C62 111.4(10) . . ?
C63 C81 C82 113.4(8) . . ?
C67 C83 C84 114.4(8) . . ?
C68 C85 C86 114.3(7) . . ?
C88 C87 N10 114.3(14) . . ?
C88 C87 C89 135.2(17) . . ?
N10 C87 C89 108.0(12) . . ?
C87 C88 O1 119.9(13) . . ?
C90 C89 C87 116.9(18) . . ?
C90 C89 C91 115.0(17) . . ?
C87 C89 C91 102.3(19) . . ?

_refine_diff_density_max         1.240
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.099



# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the methyl group has positional disorder which 
could not be resolved.
;
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C39      --C43      .        8.3 s.u.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the ethyl substituents of pyrrole bridge have 
orientation disorder which could not be resolved.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C43      --C44      .       0.26 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. Caused by the vibration of a terminal ethyl group.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C87      - C88      .       1.33 Ang.  
RESPONSE: aminoalcohol substrate has orientation disorder which could not 
be resolved. The reported sample was the best out of several crystals tested.
;
_vrf_PLAT414_shelx               
;
PROBLEM: Short Intra D-H..H-X       H10C     ..H87A     .       1.86 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data was poor.
For that, The hydrogen atoms were included in geometrically calculated positions
and were refined according to the "riding model".
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2169153'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H121 Cl3 N11 O2 Zn2'
_chemical_formula_weight         1638.07

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.081(5)
_cell_length_b                   13.646(5)
_cell_length_c                   24.542(5)
_cell_angle_alpha                89.413(5)
_cell_angle_beta                 82.566(5)
_cell_angle_gamma                75.912(5)
_cell_volume                     4212(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23176
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15413
_reflns_number_gt                9534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+8.3309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15413
_refine_ls_number_parameters     1043
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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_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 0.23318(5) -0.03198(5) 0.68272(2) 0.01937(17) Uani 1 1 d . . . . .
Zn2 Zn 0.16344(5) 0.43962(5) 0.76065(2) 0.01904(17) Uani 1 1 d . . . . .
N1 N 0.1539(3) 0.0436(3) 0.75504(17) 0.0186(10) Uani 1 1 d . . . . .
N2 N 0.1165(3) 0.0519(3) 0.63941(17) 0.0203(10) Uani 1 1 d . . . . .
N3 N 0.3298(3) -0.0603(3) 0.60676(17) 0.0200(10) Uani 1 1 d . . . . .
N4 N 0.3688(3) -0.0600(3) 0.72193(17) 0.0189(10) Uani 1 1 d . . . . .
N5 N 0.2691(3) 0.1314(3) 0.90197(17) 0.0197(10) Uani 1 1 d . . . . .
H5A H 0.245472 0.154002 0.871107 0.024 Uiso 1 1 calc R U . . .
N6 N 0.0742(3) 0.4104(3) 0.83364(17) 0.0208(10) Uani 1 1 d . . . . .
N7 N 0.0230(3) 0.5064(3) 0.72856(17) 0.0191(10) Uani 1 1 d . . . . .
N8 N 0.2394(3) 0.5181(3) 0.70189(17) 0.0180(10) Uani 1 1 d . . . . .
N9 N 0.2914(3) 0.4195(3) 0.80542(17) 0.0187(10) Uani 1 1 d . . . . .
N10 N 0.1917(4) -0.1745(4) 0.6977(2) 0.0344(13) Uani 1 1 d . . . . .
C1S C 0.0953(8) -0.2037(9) 0.7161(4) 0.025(3) Uani 0.569(10) 1 d . U P A 1
H1SA H 0.105943 -0.277349 0.707694 0.029 Uiso 0.569(10) 1 calc R U P A 1
C2S C 0.0687(8) -0.1856(8) 0.7783(5) 0.029(3) Uani 0.569(10) 1 d . . P A 1
H2SA H 0.032684 -0.113755 0.786707 0.035 Uiso 0.569(10) 1 calc R U P A 1
H2SB H 0.134551 -0.202508 0.795939 0.035 Uiso 0.569(10) 1 calc R U P A 1
C3S C -0.0132(19) -0.2612(18) 0.8027(10) 0.071(7) Uani 0.569(10) 1 d . . P A 1
H3SA H -0.020370 -0.261115 0.842954 0.107 Uiso 0.569(10) 1 calc R U P A 1
H3SB H 0.017167 -0.330278 0.788297 0.107 Uiso 0.569(10) 1 calc R U P A 1
H3SC H -0.083351 -0.235389 0.790830 0.107 Uiso 0.569(10) 1 calc R U P A 1
C4S C 0.0036(10) -0.1437(9) 0.6872(7) 0.031(3) Uani 0.569(10) 1 d . . P A 1
H4SA H -0.060684 -0.169290 0.697570 0.037 Uiso 0.569(10) 1 calc R U P A 1
H4SB H -0.013196 -0.071420 0.698345 0.037 Uiso 0.569(10) 1 calc R U P A 1
O1S O 0.0347(7) -0.1547(7) 0.6291(3) 0.053(3) Uani 0.569(10) 1 d . . P A 1
H1SB H -0.014740 -0.121424 0.612775 0.080 Uiso 0.569(10) 1 calc R U P A 1
C1SA C 0.0828(10) -0.1627(11) 0.7391(7) 0.020(3) Uiso 0.431(10) 1 d . . P A 2
H1SC H 0.080614 -0.110155 0.767608 0.024 Uiso 0.431(10) 1 calc R U P A 2
C2SA C 0.0795(11) -0.2619(12) 0.7687(6) 0.034(4) Uiso 0.431(10) 1 d . . P A 2
H2SC H 0.140749 -0.284185 0.789573 0.040 Uiso 0.431(10) 1 calc R U P A 2
H2SD H 0.079087 -0.316297 0.742441 0.040 Uiso 0.431(10) 1 calc R U P A 2
C3SA C -0.028(2) -0.232(2) 0.8082(12) 0.037(6) Uiso 0.431(10) 1 d . . P A 2
H3SD H -0.045551 -0.292521 0.824144 0.055 Uiso 0.431(10) 1 calc R U P A 2
H3SE H -0.084777 -0.196365 0.787504 0.055 Uiso 0.431(10) 1 calc R U P A 2
H3SF H -0.020814 -0.186838 0.837753 0.055 Uiso 0.431(10) 1 calc R U P A 2
C4SA C -0.015(2) -0.128(2) 0.7102(10) 0.060(9) Uiso 0.431(10) 1 d . . P A 2
H4SC H -0.079417 -0.124970 0.736578 0.072 Uiso 0.431(10) 1 calc R U P A 2
H4SD H -0.017806 -0.059561 0.695784 0.072 Uiso 0.431(10) 1 calc R U P A 2
O1SA O -0.0107(9) -0.1977(9) 0.6653(5) 0.049(4) Uiso 0.431(10) 1 d . . P A 2
H1SD H -0.064182 -0.177188 0.648905 0.073 Uiso 0.431(10) 1 calc R U P A 2
N11 N 0.1843(4) 0.2885(4) 0.7279(2) 0.0315(12) Uani 1 1 d . . . . .
H11A H 0.198716 0.247058 0.756668 0.038 Uiso 1 1 calc R U . . .
H11B H 0.118647 0.285277 0.720738 0.038 Uiso 1 1 calc R U . . .
C5S C 0.2586(5) 0.2374(5) 0.6802(3) 0.0368(16) Uani 1 1 d . . . . .
C6S C 0.2554(9) 0.2966(6) 0.6291(4) 0.040(3) Uani 0.709(10) 1 d . . P B 4
H6SA H 0.311638 0.260569 0.600238 0.048 Uiso 0.709(10) 1 calc R U P B 4
H6SB H 0.268995 0.363272 0.636206 0.048 Uiso 0.709(10) 1 calc R U P B 4
C7S C 0.1466(8) 0.3112(7) 0.6094(4) 0.040(3) Uani 0.709(10) 1 d . U P B 4
H7SA H 0.146763 0.345941 0.574218 0.060 Uiso 0.709(10) 1 calc R U P B 4
H7SB H 0.091799 0.351810 0.636659 0.060 Uiso 0.709(10) 1 calc R U P B 4
H7SC H 0.131538 0.245099 0.604539 0.060 Uiso 0.709(10) 1 calc R U P B 4
C8S C 0.3739(9) 0.2247(9) 0.7000(5) 0.054(3) Uani 0.709(10) 1 d . . P B 4
H8SA H 0.429058 0.183974 0.672157 0.064 Uiso 0.709(10) 1 calc R U P B 4
H8SB H 0.388731 0.292079 0.702926 0.064 Uiso 0.709(10) 1 calc R U P B 4
O2S O 0.3793(7) 0.1758(6) 0.7527(4) 0.070(3) Uani 0.709(10) 1 d . . P B 4
H2SE H 0.439663 0.170917 0.762277 0.106 Uiso 0.709(10) 1 calc R U P B 4
C6SA C 0.3578(18) 0.2492(17) 0.6692(10) 0.027(6) Uiso 0.291(10) 1 d . . P B 3
H6SC H 0.356447 0.321992 0.670018 0.032 Uiso 0.291(10) 1 calc R U P B 3
H6SD H 0.389089 0.221595 0.631939 0.032 Uiso 0.291(10) 1 calc R U P B 3
C7SA C 0.428(2) 0.193(2) 0.7125(13) 0.046(8) Uiso 0.291(10) 1 d . . P B 3
H7SD H 0.503019 0.181626 0.697803 0.070 Uiso 0.291(10) 1 calc R U P B 3
H7SE H 0.410474 0.128066 0.720665 0.070 Uiso 0.291(10) 1 calc R U P B 3
H7SF H 0.413312 0.234550 0.746344 0.070 Uiso 0.291(10) 1 calc R U P B 3
C8SA C 0.176(2) 0.2949(18) 0.6338(10) 0.033(6) Uiso 0.291(10) 1 d . . P B 3
H8SC H 0.102125 0.289759 0.645836 0.039 Uiso 0.291(10) 1 calc R U P B 3
H8SD H 0.175979 0.367240 0.630925 0.039 Uiso 0.291(10) 1 calc R U P B 3
O2SA O 0.2127(12) 0.2469(12) 0.5849(6) 0.042(5) Uiso 0.291(10) 1 d . . P B 3
H2SF H 0.173790 0.273298 0.561349 0.063 Uiso 0.291(10) 1 calc R U P B 3
C1 C 0.1782(4) 0.0182(4) 0.8076(2) 0.0193(12) Uani 1 1 d . . . . .
C2 C 0.0813(4) 0.0518(4) 0.8473(2) 0.0226(12) Uani 1 1 d . . . . .
C3 C 0.0049(4) 0.1023(4) 0.8177(2) 0.0196(12) Uani 1 1 d . . . . .
C4 C 0.0492(4) 0.0956(4) 0.7611(2) 0.0183(11) Uani 1 1 d . . . . .
C5 C -0.0101(4) 0.1308(4) 0.7179(2) 0.0218(12) Uani 1 1 d . . . . .
H5B H -0.079301 0.172641 0.728326 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0202(4) 0.1118(4) 0.6620(2) 0.0218(12) Uani 1 1 d . . . . .
C7 C -0.0456(4) 0.1483(4) 0.6192(2) 0.0235(13) Uani 1 1 d . . . . .
C8 C 0.0117(4) 0.1110(4) 0.5709(2) 0.0206(12) Uani 1 1 d . . . . .
C9 C 0.1134(4) 0.0503(4) 0.5835(2) 0.0179(11) Uani 1 1 d . . . . .
C10 C 0.1961(4) -0.0010(4) 0.5454(2) 0.0202(12) Uani 1 1 d . . . . .
H10A H 0.182154 -0.001595 0.508428 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2980(4) -0.0519(4) 0.5557(2) 0.0204(12) Uani 1 1 d . . . . .
C12 C 0.3886(4) -0.0904(4) 0.5142(2) 0.0227(12) Uani 1 1 d . . . . .
C13 C 0.4759(4) -0.1187(4) 0.5411(2) 0.0223(12) Uani 1 1 d . . . . .
C14 C 0.4384(4) -0.0975(4) 0.5988(2) 0.0236(13) Uani 1 1 d . . . . .
C15 C 0.5028(4) -0.1077(4) 0.6404(2) 0.0230(12) Uani 1 1 d . . . . .
H15A H 0.576969 -0.132441 0.629472 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4714(4) -0.0858(4) 0.6961(2) 0.0203(12) Uani 1 1 d . . . . .
C17 C 0.5457(4) -0.0898(4) 0.7352(2) 0.0248(13) Uani 1 1 d . . . . .
C18 C 0.4881(4) -0.0712(4) 0.7862(2) 0.0243(13) Uani 1 1 d . . . . .
C19 C 0.3746(4) -0.0514(4) 0.7776(2) 0.0210(12) Uani 1 1 d . . . . .
C20 C 0.2837(4) -0.0269(4) 0.8179(2) 0.0227(12) Uani 1 1 d . . . . .
C21 C 0.0590(4) 0.0324(4) 0.9080(2) 0.0243(13) Uani 1 1 d . . . . .
H21A H 0.122502 0.034132 0.925654 0.029 Uiso 1 1 calc R U . . .
H21B H -0.000457 0.087535 0.924840 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0310(5) -0.0678(5) 0.9199(3) 0.0422(17) Uani 1 1 d . . . . .
H22A H 0.018676 -0.075962 0.959760 0.063 Uiso 1 1 calc R U . . .
H22B H 0.089777 -0.122945 0.903774 0.063 Uiso 1 1 calc R U . . .
H22C H -0.033482 -0.069139 0.903914 0.063 Uiso 1 1 calc R U . . .
C23 C -0.1111(4) 0.1506(4) 0.8376(2) 0.0263(13) Uani 1 1 d . . . . .
H23A H -0.132466 0.215877 0.819090 0.032 Uiso 1 1 calc R U . . .
H23B H -0.119221 0.164915 0.877568 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1849(5) 0.0845(5) 0.8265(2) 0.0350(15) Uani 1 1 d . . . . .
H24A H -0.258506 0.119579 0.839883 0.053 Uiso 1 1 calc R U . . .
H24B H -0.165681 0.020604 0.845675 0.053 Uiso 1 1 calc R U . . .
H24C H -0.178074 0.070861 0.786933 0.053 Uiso 1 1 calc R U . . .
C25 C -0.1542(4) 0.2191(4) 0.6293(2) 0.0304(14) Uani 1 1 d . . . . .
H25A H -0.195949 0.194233 0.660653 0.037 Uiso 1 1 calc R U . . .
H25B H -0.190696 0.217595 0.596557 0.037 Uiso 1 1 calc R U . . .
C26 C -0.1537(5) 0.3274(5) 0.6417(3) 0.0469(19) Uani 1 1 d . . . . .
H26A H -0.226651 0.369452 0.645668 0.070 Uiso 1 1 calc R U . . .
H26B H -0.110754 0.352266 0.611420 0.070 Uiso 1 1 calc R U . . .
H26C H -0.123251 0.330674 0.675853 0.070 Uiso 1 1 calc R U . . .
C27 C -0.0175(4) 0.1364(4) 0.5141(2) 0.0245(13) Uani 1 1 d . . . . .
H27A H -0.095436 0.147856 0.515164 0.029 Uiso 1 1 calc R U . . .
H27B H 0.016648 0.078088 0.488911 0.029 Uiso 1 1 calc R U . . .
C28 C 0.0162(5) 0.2291(5) 0.4918(3) 0.0392(16) Uani 1 1 d . . . . .
H28A H -0.001748 0.240555 0.454306 0.059 Uiso 1 1 calc R U . . .
H28B H 0.093087 0.218792 0.491359 0.059 Uiso 1 1 calc R U . . .
H28C H -0.020992 0.288007 0.515226 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3858(5) -0.1002(4) 0.4531(2) 0.0270(13) Uani 1 1 d . . . . .
H29A H 0.442995 -0.072636 0.433123 0.032 Uiso 1 1 calc R U . . .
H29B H 0.317050 -0.058749 0.444019 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3995(5) -0.2081(4) 0.4334(2) 0.0324(14) Uani 1 1 d . . . . .
H30A H 0.392989 -0.208815 0.394068 0.049 Uiso 1 1 calc R U . . .
H30B H 0.344445 -0.236654 0.453791 0.049 Uiso 1 1 calc R U . . .
H30C H 0.469794 -0.248444 0.439549 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5900(4) -0.1599(4) 0.5167(2) 0.0267(13) Uani 1 1 d . . . . .
H31A H 0.635007 -0.123187 0.533558 0.032 Uiso 1 1 calc R U . . .
H31B H 0.596880 -0.146649 0.476844 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6313(4) -0.2723(4) 0.5248(2) 0.0306(14) Uani 1 1 d . . . . .
H32A H 0.704279 -0.294640 0.506269 0.046 Uiso 1 1 calc R U . . .
H32B H 0.585984 -0.309298 0.509236 0.046 Uiso 1 1 calc R U . . .
H32C H 0.630295 -0.285595 0.564176 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6628(4) -0.1016(5) 0.7197(2) 0.0290(14) Uani 1 1 d . . . . .
H33A H 0.690820 -0.159492 0.693473 0.035 Uiso 1 1 calc R U . . .
H33B H 0.698691 -0.117269 0.752950 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6900(5) -0.0072(5) 0.6936(3) 0.0369(16) Uani 1 1 d . . . . .
H34A H 0.767123 -0.019770 0.683579 0.055 Uiso 1 1 calc R U . . .
H34B H 0.665395 0.049763 0.719892 0.055 Uiso 1 1 calc R U . . .
H34C H 0.654832 0.008738 0.660535 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5370(4) -0.0580(5) 0.8370(2) 0.0289(14) Uani 1 1 d . . . . .
H35A H 0.610270 -0.101419 0.833391 0.035 Uiso 1 1 calc R U . . .
H35B H 0.495561 -0.080635 0.869196 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5403(5) 0.0507(5) 0.8467(2) 0.0364(16) Uani 1 1 d . . . . .
H36A H 0.573820 0.055244 0.879773 0.055 Uiso 1 1 calc R U . . .
H36B H 0.467716 0.093617 0.851710 0.055 Uiso 1 1 calc R U . . .
H36C H 0.581493 0.073377 0.815000 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2980(4) -0.0530(4) 0.8769(2) 0.0243(13) Uani 1 1 d . . . . .
H37A H 0.238139 -0.081214 0.892871 0.029 Uiso 1 1 calc R U . . .
H37B H 0.364016 -0.107104 0.876809 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3039(4) 0.0307(4) 0.9137(2) 0.0206(12) Uani 1 1 d . . . . .
C39 C 0.3333(4) 0.0261(4) 0.9665(2) 0.0184(12) Uani 1 1 d . . . . .
C40 C 0.3695(4) -0.0707(4) 0.9960(2) 0.0244(13) Uani 1 1 d . . . . .
H40A H 0.415942 -0.060126 1.023052 0.029 Uiso 1 1 calc R U . . .
H40B H 0.411809 -0.123457 0.969165 0.029 Uiso 1 1 calc R U . . .
C41 C 0.2761(5) -0.1069(5) 1.0256(3) 0.0356(16) Uani 1 1 d . . . . .
H41A H 0.302849 -0.167753 1.046076 0.053 Uiso 1 1 calc R U . . .
H41B H 0.232948 -0.122459 0.998607 0.053 Uiso 1 1 calc R U . . .
H41C H 0.232415 -0.053750 1.051147 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3175(4) 0.1274(4) 0.9855(2) 0.0176(11) Uani 1 1 d . . . . .
C43 C 0.3383(4) 0.1615(4) 1.0404(2) 0.0258(13) Uani 1 1 d . . . . .
H43A H 0.370713 0.219857 1.034793 0.031 Uiso 1 1 calc R U . . .
H43B H 0.390259 0.106138 1.055480 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2389(5) 0.1918(5) 1.0823(2) 0.0338(15) Uani 1 1 d . . . . .
H44A H 0.257031 0.217787 1.115897 0.051 Uiso 1 1 calc R U . . .
H44B H 0.210112 0.132672 1.090901 0.051 Uiso 1 1 calc R U . . .
H44C H 0.185515 0.244354 1.067032 0.051 Uiso 1 1 calc R U . . .
C45 C 0.2764(4) 0.1914(4) 0.9449(2) 0.0168(11) Uani 1 1 d . . . . .
C46 C 0.2441(4) 0.3033(4) 0.9451(2) 0.0216(12) Uani 1 1 d . . . . .
H46A H 0.302065 0.329747 0.956804 0.026 Uiso 1 1 calc R U . . .
H46B H 0.180693 0.326341 0.972723 0.026 Uiso 1 1 calc R U . . .
C51 C 0.1103(4) 0.3683(4) 0.8810(2) 0.0204(12) Uani 1 1 d . . . . .
C52 C 0.0191(4) 0.3490(4) 0.9180(2) 0.0213(12) Uani 1 1 d . . . . .
C53 C -0.0681(4) 0.3833(4) 0.8925(2) 0.0221(12) Uani 1 1 d . . . . .
C54 C -0.0328(4) 0.4210(4) 0.8398(2) 0.0213(12) Uani 1 1 d . . . . .
C55 C -0.1017(4) 0.4608(4) 0.8011(2) 0.0216(12) Uani 1 1 d . . . . .
H55A H -0.174142 0.459709 0.810843 0.026 Uiso 1 1 calc R U . . .
C56 C -0.0767(4) 0.5014(4) 0.7505(2) 0.0189(12) Uani 1 1 d . . . . .
C57 C -0.1538(4) 0.5478(4) 0.7140(2) 0.0210(12) Uani 1 1 d . . . . .
C58 C -0.0980(4) 0.5797(4) 0.6700(2) 0.0241(13) Uani 1 1 d . . . . .
C59 C 0.0132(4) 0.5536(4) 0.6796(2) 0.0231(13) Uani 1 1 d . . . . .
C60 C 0.0965(4) 0.5777(4) 0.6452(2) 0.0191(12) Uani 1 1 d . . . . .
H60A H 0.080803 0.605960 0.610839 0.023 Uiso 1 1 calc R U . . .
C61 C 0.2004(4) 0.5644(4) 0.6564(2) 0.0220(12) Uani 1 1 d . . . . .
C62 C 0.2823(4) 0.6020(4) 0.6229(2) 0.0216(12) Uani 1 1 d . . . . .
C63 C 0.3699(4) 0.5796(4) 0.6497(2) 0.0203(12) Uani 1 1 d . . . . .
C64 C 0.3428(4) 0.5254(4) 0.6985(2) 0.0178(11) Uani 1 1 d . . . . .
C65 C 0.4103(4) 0.4844(4) 0.7362(2) 0.0212(12) Uani 1 1 d . . . . .
H65A H 0.480765 0.492506 0.728470 0.025 Uiso 1 1 calc R U . . .
C66 C 0.3889(4) 0.4325(4) 0.7841(2) 0.0204(12) Uani 1 1 d . . . . .
C67 C 0.4679(4) 0.3878(4) 0.8191(2) 0.0211(12) Uani 1 1 d . . . . .
C68 C 0.4170(4) 0.3484(4) 0.8629(2) 0.0217(12) Uani 1 1 d . . . . .
C69 C 0.3039(4) 0.3710(4) 0.8546(2) 0.0183(12) Uani 1 1 d . . . . .
C70 C 0.2187(4) 0.3488(4) 0.8902(2) 0.0205(12) Uani 1 1 d . . . . .
C71 C 0.0119(5) 0.2971(5) 0.9738(2) 0.0299(14) Uani 1 1 d . . . . .
H71A H -0.045052 0.260327 0.975699 0.036 Uiso 1 1 calc R U . . .
H71B H 0.079736 0.246633 0.976082 0.036 Uiso 1 1 calc R U . . .
C72 C -0.0109(5) 0.3695(5) 1.0230(2) 0.0377(16) Uani 1 1 d . . . . .
H72A H -0.014146 0.331391 1.056963 0.057 Uiso 1 1 calc R U . . .
H72B H -0.079018 0.418570 1.021716 0.057 Uiso 1 1 calc R U . . .
H72C H 0.045909 0.405166 1.021966 0.057 Uiso 1 1 calc R U . . .
C73 C -0.1820(4) 0.3896(4) 0.9132(2) 0.0245(13) Uani 1 1 d . . . . .
H73A H -0.185444 0.339892 0.942622 0.029 Uiso 1 1 calc R U . . .
H73B H -0.216849 0.370546 0.882864 0.029 Uiso 1 1 calc R U . . .
C74 C -0.2444(4) 0.4946(5) 0.9358(2) 0.0345(15) Uani 1 1 d . . . . .
H74A H -0.319157 0.494118 0.946524 0.052 Uiso 1 1 calc R U . . .
H74B H -0.239591 0.544856 0.907453 0.052 Uiso 1 1 calc R U . . .
H74C H -0.214465 0.511741 0.968007 0.052 Uiso 1 1 calc R U . . .
C75 C -0.2723(4) 0.5589(5) 0.7251(2) 0.0323(15) Uani 1 1 d . . . . .
H75A H -0.285783 0.493062 0.736708 0.039 Uiso 1 1 calc R U . . .
H75B H -0.303224 0.576732 0.690481 0.039 Uiso 1 1 calc R U . . .
C76 C -0.3283(5) 0.6389(5) 0.7691(3) 0.0482(19) Uani 1 1 d . . . . .
H76A H -0.405480 0.649484 0.770452 0.072 Uiso 1 1 calc R U . . .
H76B H -0.308402 0.702524 0.760140 0.072 Uiso 1 1 calc R U . . .
H76C H -0.307208 0.616227 0.804870 0.072 Uiso 1 1 calc R U . . .
C77 C -0.1371(4) 0.6321(4) 0.6193(2) 0.0266(13) Uani 1 1 d . . . . .
H77A H -0.104665 0.690068 0.611827 0.032 Uiso 1 1 calc R U . . .
H77B H -0.215107 0.659090 0.626727 0.032 Uiso 1 1 calc R U . . .
C78 C -0.1113(5) 0.5631(5) 0.5684(2) 0.0313(14) Uani 1 1 d . . . . .
H78A H -0.132049 0.602858 0.536324 0.047 Uiso 1 1 calc R U . . .
H78B H -0.150399 0.510240 0.573647 0.047 Uiso 1 1 calc R U . . .
H78C H -0.034755 0.531947 0.562320 0.047 Uiso 1 1 calc R U . . .
C79 C 0.2676(4) 0.6561(4) 0.5700(2) 0.0253(13) Uani 1 1 d . . . . .
H79A H 0.325208 0.691298 0.560710 0.030 Uiso 1 1 calc R U . . .
H79B H 0.199124 0.707786 0.574647 0.030 Uiso 1 1 calc R U . . .
C80 C 0.2685(5) 0.5834(5) 0.5223(2) 0.0388(16) Uani 1 1 d . . . . .
H80A H 0.255813 0.621889 0.488901 0.058 Uiso 1 1 calc R U . . .
H80B H 0.212509 0.547319 0.531630 0.058 Uiso 1 1 calc R U . . .
H80C H 0.337761 0.534553 0.516077 0.058 Uiso 1 1 calc R U . . .
C81 C 0.4773(4) 0.6008(4) 0.6333(2) 0.0275(13) Uani 1 1 d . . . . .
H81A H 0.504877 0.618565 0.666607 0.033 Uiso 1 1 calc R U . . .
H81B H 0.469384 0.659835 0.608971 0.033 Uiso 1 1 calc R U . . .
C82 C 0.5571(5) 0.5118(5) 0.6038(3) 0.0400(16) Uani 1 1 d . . . . .
H82A H 0.626369 0.528149 0.595836 0.060 Uiso 1 1 calc R U . . .
H82B H 0.532875 0.497118 0.569349 0.060 Uiso 1 1 calc R U . . .
H82C H 0.563710 0.452562 0.627225 0.060 Uiso 1 1 calc R U . . .
C83 C 0.5844(4) 0.3844(5) 0.8065(2) 0.0271(14) Uani 1 1 d . . . . .
H83A H 0.617989 0.368973 0.840520 0.033 Uiso 1 1 calc R U . . .
H83B H 0.592500 0.451924 0.794449 0.033 Uiso 1 1 calc R U . . .
C84 C 0.6421(5) 0.3066(5) 0.7624(3) 0.0401(17) Uani 1 1 d . . . . .
H84A H 0.717080 0.308554 0.755456 0.060 Uiso 1 1 calc R U . . .
H84B H 0.609638 0.321625 0.728495 0.060 Uiso 1 1 calc R U . . .
H84C H 0.637018 0.239183 0.774674 0.060 Uiso 1 1 calc R U . . .
C85 C 0.4779(4) 0.2943(4) 0.9074(2) 0.0231(13) Uani 1 1 d . . . . .
H85A H 0.548653 0.255082 0.890465 0.028 Uiso 1 1 calc R U . . .
H85B H 0.439316 0.246095 0.925401 0.028 Uiso 1 1 calc R U . . .
C86 C 0.4924(5) 0.3678(5) 0.9511(2) 0.0347(15) Uani 1 1 d . . . . .
H86A H 0.529902 0.329512 0.979618 0.052 Uiso 1 1 calc R U . . .
H86B H 0.422578 0.407453 0.967683 0.052 Uiso 1 1 calc R U . . .
H86C H 0.533948 0.413334 0.933841 0.052 Uiso 1 1 calc R U . . .
C9S C 0.3703(6) 0.6329(5) 0.8725(3) 0.053(2) Uani 1 1 d . . . . .
H9SA H 0.381607 0.560687 0.860663 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2608(2) 0.6642(2) 0.92053(15) 0.1309(13) Uani 1 1 d . . . . .
Cl2 Cl 0.48402(19) 0.6477(2) 0.89967(9) 0.0792(7) Uani 1 1 d . . . . .
Cl3 Cl 0.35728(16) 0.70986(14) 0.81397(9) 0.0596(6) 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 N2 2.076(4) . ?
Zn1 N4 2.080(4) . ?
Zn1 N1 2.081(4) . ?
Zn1 N3 2.095(4) . ?
Zn1 N10 2.158(5) . ?
Zn2 N8 2.081(4) . ?
Zn2 N9 2.081(4) . ?
Zn2 N7 2.091(4) . ?
Zn2 N6 2.098(4) . ?
Zn2 N11 2.162(5) . ?
N1 C4 1.370(6) . ?
N1 C1 1.388(6) . ?
N2 C6 1.375(7) . ?
N2 C9 1.378(6) . ?
N3 C11 1.366(6) . ?
N3 C14 1.376(7) . ?
N4 C16 1.371(7) . ?
N4 C19 1.387(6) . ?
N5 C45 1.368(7) . ?
N5 C38 1.378(7) . ?
N5 H5A 0.8800 . ?
N6 C54 1.361(7) . ?
N6 C51 1.379(6) . ?
N7 C56 1.362(6) . ?
N7 C59 1.363(6) . ?
N8 C64 1.372(6) . ?
N8 C61 1.373(6) . ?
N9 C66 1.367(6) . ?
N9 C69 1.380(6) . ?
N10 C1S 1.431(11) . ?
N10 C1SA 1.615(15) . ?
C1S C2S 1.531(16) . ?
C1S C4S 1.531(15) . ?
C1S H1SA 1.0000 . ?
C2S C3S 1.71(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S O1S 1.430(17) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1S H1SB 0.8400 . ?
C1SA C4SA 1.51(3) . ?
C1SA C2SA 1.54(2) . ?
C1SA H1SC 1.0000 . ?
C2SA C3SA 1.57(3) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C3SA H3SD 0.9800 . ?
C3SA H3SE 0.9800 . ?
C3SA H3SF 0.9800 . ?
C4SA O1SA 1.45(3) . ?
C4SA H4SC 0.9900 . ?
C4SA H4SD 0.9900 . ?
O1SA H1SD 0.8400 . ?
N11 C5S 1.482(7) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
C5S C6SA 1.34(2) . ?
C5S C6S 1.484(10) . ?
C5S C8S 1.613(14) . ?
C5S C8SA 1.72(3) . ?
C6S C7S 1.529(15) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S O2S 1.452(15) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2S H2SE 0.8400 . ?
C6SA C7SA 1.56(3) . ?
C6SA H6SC 0.9900 . ?
C6SA H6SD 0.9900 . ?
C7SA H7SD 0.9800 . ?
C7SA H7SE 0.9800 . ?
C7SA H7SF 0.9800 . ?
C8SA O2SA 1.35(3) . ?
C8SA H8SC 0.9900 . ?
C8SA H8SD 0.9900 . ?
O2SA H2SF 0.8400 . ?
C1 C20 1.422(7) . ?
C1 C2 1.473(7) . ?
C2 C3 1.358(7) . ?
C2 C21 1.516(7) . ?
C3 C4 1.429(7) . ?
C3 C23 1.517(7) . ?
C4 C5 1.405(7) . ?
C5 C6 1.388(7) . ?
C5 H5B 0.9500 . ?
C6 C7 1.452(7) . ?
C7 C8 1.349(8) . ?
C7 C25 1.503(7) . ?
C8 C9 1.455(7) . ?
C8 C27 1.508(7) . ?
C9 C10 1.385(7) . ?
C10 C11 1.398(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.453(7) . ?
C12 C13 1.366(7) . ?
C12 C29 1.512(7) . ?
C13 C14 1.446(7) . ?
C13 C31 1.506(7) . ?
C14 C15 1.391(7) . ?
C15 C16 1.388(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.444(7) . ?
C17 C18 1.368(8) . ?
C17 C33 1.499(8) . ?
C18 C19 1.485(7) . ?
C18 C35 1.503(7) . ?
C19 C20 1.418(7) . ?
C20 C37 1.512(7) . ?
C21 C22 1.515(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.514(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.513(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.516(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.517(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.485(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.395(7) . ?
C39 C42 1.421(7) . ?
C39 C40 1.503(7) . ?
C40 C41 1.524(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.391(7) . ?
C42 C43 1.508(7) . ?
C43 C44 1.523(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.481(7) . ?
C46 C70 1.519(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C70 1.425(7) . ?
C51 C52 1.478(7) . ?
C52 C53 1.353(7) . ?
C52 C71 1.537(7) . ?
C53 C54 1.450(7) . ?
C53 C73 1.492(7) . ?
C54 C55 1.407(7) . ?
C55 C56 1.389(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.460(7) . ?
C57 C58 1.353(7) . ?
C57 C75 1.509(7) . ?
C58 C59 1.461(7) . ?
C58 C77 1.512(7) . ?
C59 C60 1.393(7) . ?
C60 C61 1.389(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.454(7) . ?
C62 C63 1.363(7) . ?
C62 C79 1.500(7) . ?
C63 C64 1.453(7) . ?
C63 C81 1.506(7) . ?
C64 C65 1.380(7) . ?
C65 C66 1.400(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.445(7) . ?
C67 C68 1.366(7) . ?
C67 C83 1.506(7) . ?
C68 C69 1.477(7) . ?
C68 C85 1.515(7) . ?
C69 C70 1.416(7) . ?
C71 C72 1.520(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.535(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.525(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.524(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.538(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.514(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.514(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.535(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C9S Cl1 1.703(8) . ?
C9S Cl2 1.762(8) . ?
C9S Cl3 1.772(7) . ?
C9S H9SA 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
N2 Zn1 N4 156.17(18) . . ?
N2 Zn1 N1 89.92(17) . . ?
N4 Zn1 N1 86.08(17) . . ?
N2 Zn1 N3 86.26(17) . . ?
N4 Zn1 N3 89.42(17) . . ?
N1 Zn1 N3 159.76(17) . . ?
N2 Zn1 N10 105.38(19) . . ?
N4 Zn1 N10 98.44(18) . . ?
N1 Zn1 N10 98.22(18) . . ?
N3 Zn1 N10 101.96(18) . . ?
N8 Zn2 N9 90.01(16) . . ?
N8 Zn2 N7 86.76(16) . . ?
N9 Zn2 N7 161.12(18) . . ?
N8 Zn2 N6 159.83(18) . . ?
N9 Zn2 N6 86.69(16) . . ?
N7 Zn2 N6 89.97(16) . . ?
N8 Zn2 N11 107.30(18) . . ?
N9 Zn2 N11 101.20(18) . . ?
N7 Zn2 N11 97.52(18) . . ?
N6 Zn2 N11 92.85(18) . . ?
C4 N1 C1 106.3(4) . . ?
C4 N1 Zn1 123.5(3) . . ?
C1 N1 Zn1 125.5(3) . . ?
C6 N2 C9 105.9(4) . . ?
C6 N2 Zn1 126.0(3) . . ?
C9 N2 Zn1 127.8(3) . . ?
C11 N3 C14 106.3(4) . . ?
C11 N3 Zn1 127.4(3) . . ?
C14 N3 Zn1 126.2(3) . . ?
C16 N4 C19 106.8(4) . . ?
C16 N4 Zn1 125.3(3) . . ?
C19 N4 Zn1 127.8(3) . . ?
C45 N5 C38 110.7(4) . . ?
C45 N5 H5A 124.6 . . ?
C38 N5 H5A 124.6 . . ?
C54 N6 C51 107.3(4) . . ?
C54 N6 Zn2 124.0(3) . . ?
C51 N6 Zn2 128.4(3) . . ?
C56 N7 C59 106.5(4) . . ?
C56 N7 Zn2 125.7(3) . . ?
C59 N7 Zn2 127.5(3) . . ?
C64 N8 C61 106.3(4) . . ?
C64 N8 Zn2 126.1(3) . . ?
C61 N8 Zn2 127.3(3) . . ?
C66 N9 C69 106.8(4) . . ?
C66 N9 Zn2 123.5(3) . . ?
C69 N9 Zn2 128.2(3) . . ?
C1S N10 Zn1 134.7(6) . . ?
C1SA N10 Zn1 112.4(6) . . ?
N10 C1S C2S 109.1(8) . . ?
N10 C1S C4S 110.9(8) . . ?
C2S C1S C4S 109.9(10) . . ?
N10 C1S H1SA 109.0 . . ?
C2S C1S H1SA 109.0 . . ?
C4S C1S H1SA 109.0 . . ?
C1S C2S C3S 107.8(11) . . ?
C1S C2S H2SA 110.1 . . ?
C3S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O1S C4S C1S 108.6(11) . . ?
O1S C4S H4SA 110.0 . . ?
C1S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C1S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?
C4S O1S H1SB 109.5 . . ?
C4SA C1SA C2SA 109.8(15) . . ?
C4SA C1SA N10 112.2(14) . . ?
C2SA C1SA N10 111.2(10) . . ?
C4SA C1SA H1SC 107.8 . . ?
C2SA C1SA H1SC 107.8 . . ?
N10 C1SA H1SC 107.8 . . ?
C1SA C2SA C3SA 102.4(15) . . ?
C1SA C2SA H2SC 111.3 . . ?
C3SA C2SA H2SC 111.3 . . ?
C1SA C2SA H2SD 111.3 . . ?
C3SA C2SA H2SD 111.3 . . ?
H2SC C2SA H2SD 109.2 . . ?
C2SA C3SA H3SD 109.5 . . ?
C2SA C3SA H3SE 109.5 . . ?
H3SD C3SA H3SE 109.5 . . ?
C2SA C3SA H3SF 109.5 . . ?
H3SD C3SA H3SF 109.5 . . ?
H3SE C3SA H3SF 109.5 . . ?
O1SA C4SA C1SA 109.9(18) . . ?
O1SA C4SA H4SC 109.7 . . ?
C1SA C4SA H4SC 109.7 . . ?
O1SA C4SA H4SD 109.7 . . ?
C1SA C4SA H4SD 109.7 . . ?
H4SC C4SA H4SD 108.2 . . ?
C4SA O1SA H1SD 109.5 . . ?
C5S N11 Zn2 128.6(4) . . ?
C5S N11 H11A 105.1 . . ?
Zn2 N11 H11A 105.1 . . ?
C5S N11 H11B 105.1 . . ?
Zn2 N11 H11B 105.1 . . ?
H11A N11 H11B 105.9 . . ?
C6SA C5S N11 122.0(12) . . ?
N11 C5S C6S 114.4(6) . . ?
N11 C5S C8S 103.4(6) . . ?
C6S C5S C8S 108.3(8) . . ?
C6SA C5S C8SA 113.6(14) . . ?
N11 C5S C8SA 92.8(9) . . ?
C5S C6S C7S 109.9(8) . . ?
C5S C6S H6SA 109.7 . . ?
C7S C6S H6SA 109.7 . . ?
C5S C6S H6SB 109.7 . . ?
C7S C6S H6SB 109.7 . . ?
H6SA C6S H6SB 108.2 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
O2S C8S C5S 111.4(9) . . ?
O2S C8S H8SA 109.4 . . ?
C5S C8S H8SA 109.4 . . ?
O2S C8S H8SB 109.4 . . ?
C5S C8S H8SB 109.4 . . ?
H8SA C8S H8SB 108.0 . . ?
C8S O2S H2SE 109.5 . . ?
C5S C6SA C7SA 110.1(18) . . ?
C5S C6SA H6SC 109.6 . . ?
C7SA C6SA H6SC 109.6 . . ?
C5S C6SA H6SD 109.6 . . ?
C7SA C6SA H6SD 109.6 . . ?
H6SC C6SA H6SD 108.2 . . ?
C6SA C7SA H7SD 109.5 . . ?
C6SA C7SA H7SE 109.5 . . ?
H7SD C7SA H7SE 109.5 . . ?
C6SA C7SA H7SF 109.5 . . ?
H7SD C7SA H7SF 109.5 . . ?
H7SE C7SA H7SF 109.5 . . ?
O2SA C8SA C5S 107.3(17) . . ?
O2SA C8SA H8SC 110.3 . . ?
C5S C8SA H8SC 110.3 . . ?
O2SA C8SA H8SD 110.3 . . ?
C5S C8SA H8SD 110.3 . . ?
H8SC C8SA H8SD 108.5 . . ?
C8SA O2SA H2SF 109.5 . . ?
N1 C1 C20 122.0(5) . . ?
N1 C1 C2 109.1(4) . . ?
C20 C1 C2 128.8(5) . . ?
C3 C2 C1 105.9(5) . . ?
C3 C2 C21 122.7(5) . . ?
C1 C2 C21 131.3(5) . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 C23 128.4(5) . . ?
C4 C3 C23 123.4(5) . . ?
N1 C4 C5 125.5(5) . . ?
N1 C4 C3 110.6(4) . . ?
C5 C4 C3 123.8(5) . . ?
C6 C5 C4 127.9(5) . . ?
C6 C5 H5B 116.1 . . ?
C4 C5 H5B 116.1 . . ?
N2 C6 C5 124.2(5) . . ?
N2 C6 C7 110.2(5) . . ?
C5 C6 C7 125.5(5) . . ?
C8 C7 C6 107.0(5) . . ?
C8 C7 C25 128.8(5) . . ?
C6 C7 C25 124.1(5) . . ?
C7 C8 C9 106.9(5) . . ?
C7 C8 C27 127.0(5) . . ?
C9 C8 C27 125.7(5) . . ?
N2 C9 C10 124.4(5) . . ?
N2 C9 C8 110.0(5) . . ?
C10 C9 C8 125.6(5) . . ?
C9 C10 C11 126.9(5) . . ?
C9 C10 H10A 116.5 . . ?
C11 C10 H10A 116.5 . . ?
N3 C11 C10 123.8(5) . . ?
N3 C11 C12 109.9(5) . . ?
C10 C11 C12 125.7(5) . . ?
C13 C12 C11 107.0(5) . . ?
C13 C12 C29 126.6(5) . . ?
C11 C12 C29 126.4(5) . . ?
C12 C13 C14 106.3(5) . . ?
C12 C13 C31 128.1(5) . . ?
C14 C13 C31 125.6(5) . . ?
N3 C14 C15 124.2(5) . . ?
N3 C14 C13 110.4(5) . . ?
C15 C14 C13 125.2(5) . . ?
C16 C15 C14 127.6(5) . . ?
C16 C15 H15A 116.2 . . ?
C14 C15 H15A 116.2 . . ?
N4 C16 C15 126.3(5) . . ?
N4 C16 C17 110.6(5) . . ?
C15 C16 C17 123.1(5) . . ?
C18 C17 C16 107.4(5) . . ?
C18 C17 C33 128.1(5) . . ?
C16 C17 C33 124.2(5) . . ?
C17 C18 C19 106.2(5) . . ?
C17 C18 C35 122.9(5) . . ?
C19 C18 C35 130.2(5) . . ?
N4 C19 C20 123.2(5) . . ?
N4 C19 C18 108.9(5) . . ?
C20 C19 C18 127.9(5) . . ?
C19 C20 C1 125.6(5) . . ?
C19 C20 C37 118.1(5) . . ?
C1 C20 C37 116.3(5) . . ?
C22 C21 C2 113.7(5) . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.0(5) . . ?
C3 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C3 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 114.3(5) . . ?
C7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.7(5) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.5(5) . . ?
C12 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C12 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.9(5) . . ?
C13 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C13 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.1(5) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.5(5) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 116.7(5) . . ?
C38 C37 H37A 108.1 . . ?
C20 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C20 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
N5 C38 C39 107.2(5) . . ?
N5 C38 C37 123.4(5) . . ?
C39 C38 C37 129.1(5) . . ?
C38 C39 C42 107.0(5) . . ?
C38 C39 C40 123.9(5) . . ?
C42 C39 C40 129.0(5) . . ?
C39 C40 C41 111.9(4) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C39 108.0(5) . . ?
C45 C42 C43 125.0(5) . . ?
C39 C42 C43 126.9(5) . . ?
C42 C43 C44 113.7(5) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 C42 107.0(5) . . ?
N5 C45 C46 123.7(4) . . ?
C42 C45 C46 129.3(5) . . ?
C45 C46 C70 115.0(5) . . ?
C45 C46 H46A 108.5 . . ?
C70 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C70 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
N6 C51 C70 123.3(5) . . ?
N6 C51 C52 108.6(4) . . ?
C70 C51 C52 128.2(5) . . ?
C53 C52 C51 106.7(5) . . ?
C53 C52 C71 121.2(5) . . ?
C51 C52 C71 132.0(5) . . ?
C52 C53 C54 107.1(5) . . ?
C52 C53 C73 129.2(5) . . ?
C54 C53 C73 123.6(5) . . ?
N6 C54 C55 126.4(5) . . ?
N6 C54 C53 110.3(5) . . ?
C55 C54 C53 123.3(5) . . ?
C56 C55 C54 127.8(5) . . ?
C56 C55 H55A 116.1 . . ?
C54 C55 H55A 116.1 . . ?
N7 C56 C55 124.8(5) . . ?
N7 C56 C57 110.3(4) . . ?
C55 C56 C57 124.9(5) . . ?
C58 C57 C56 106.4(5) . . ?
C58 C57 C75 127.9(5) . . ?
C56 C57 C75 125.7(5) . . ?
C57 C58 C59 106.6(5) . . ?
C57 C58 C77 129.2(5) . . ?
C59 C58 C77 124.1(5) . . ?
N7 C59 C60 124.8(5) . . ?
N7 C59 C58 110.1(5) . . ?
C60 C59 C58 125.1(5) . . ?
C61 C60 C59 126.2(5) . . ?
C61 C60 H60A 116.9 . . ?
C59 C60 H60A 116.9 . . ?
N8 C61 C60 125.0(5) . . ?
N8 C61 C62 110.0(5) . . ?
C60 C61 C62 124.9(5) . . ?
C63 C62 C61 106.8(5) . . ?
C63 C62 C79 128.7(5) . . ?
C61 C62 C79 124.5(5) . . ?
C62 C63 C64 106.5(5) . . ?
C62 C63 C81 129.2(5) . . ?
C64 C63 C81 124.2(5) . . ?
N8 C64 C65 123.7(4) . . ?
N8 C64 C63 110.3(4) . . ?
C65 C64 C63 126.0(5) . . ?
C64 C65 C66 128.8(5) . . ?
C64 C65 H65A 115.6 . . ?
C66 C65 H65A 115.6 . . ?
N9 C66 C65 125.5(5) . . ?
N9 C66 C67 110.5(4) . . ?
C65 C66 C67 124.0(5) . . ?
C68 C67 C66 107.3(5) . . ?
C68 C67 C83 128.3(5) . . ?
C66 C67 C83 124.4(5) . . ?
C67 C68 C69 106.1(4) . . ?
C67 C68 C85 120.8(5) . . ?
C69 C68 C85 133.1(5) . . ?
N9 C69 C70 123.4(5) . . ?
N9 C69 C68 109.2(4) . . ?
C70 C69 C68 127.4(5) . . ?
C69 C70 C51 126.9(5) . . ?
C69 C70 C46 116.8(4) . . ?
C51 C70 C46 116.2(5) . . ?
C72 C71 C52 113.9(5) . . ?
C72 C71 H71A 108.8 . . ?
C52 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C52 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 114.0(5) . . ?
C53 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
C53 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 113.6(5) . . ?
C57 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
C57 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 113.4(5) . . ?
C58 C77 H77A 108.9 . . ?
C78 C77 H77A 108.9 . . ?
C58 C77 H77B 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 112.0(5) . . ?
C62 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
C62 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 112.7(5) . . ?
C63 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
C63 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 113.0(5) . . ?
C67 C83 H83A 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C67 C83 H83B 109.0 . . ?
C84 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 112.3(5) . . ?
C68 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
C68 C85 H85B 109.1 . . ?
C86 C85 H85B 109.1 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl1 C9S Cl2 110.8(5) . . ?
Cl1 C9S Cl3 112.1(4) . . ?
Cl2 C9S Cl3 107.0(4) . . ?
Cl1 C9S H9SA 108.9 . . ?
Cl2 C9S H9SA 108.9 . . ?
Cl3 C9S H9SA 108.9 . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.106



# start Validation Reply Form
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H35B     ..H37B     .       1.83 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data 
was poor. For that, the hydrogen atoms were included in geometrically 
calculated positions and were refined according to the 'riding model'.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O1S      --H1SB     .     Please Check 
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. The substrate along with the unbound alcoholic 
OH (substrate) has several orientational disoder. The hydrogen 
atoms were included in geometrically calculated positions and were 
refined according to the 'riding model'.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2169152'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H109 N9 O2 Zn2 [C1 H2 Cl2]'
_chemical_formula_sum            'C87 H111 Cl2 N9 O2 Zn2'
_chemical_formula_weight         1516.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.539(5)
_cell_length_b                   16.712(5)
_cell_length_c                   20.840(5)
_cell_angle_alpha                97.005(5)
_cell_angle_beta                 107.972(5)
_cell_angle_gamma                113.040(5)
_cell_volume                     3966(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28705
_diffrn_reflns_av_unetI/netI     0.1975
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14710
_reflns_number_gt                7234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+25.7999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14710
_refine_ls_number_parameters     920
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.1194
_refine_ls_wR_factor_ref         0.3348
_refine_ls_wR_factor_gt          0.2878
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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_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 -0.31150(9) -0.46661(7) -0.36309(6) 0.0279(3) Uani 1 1 d . . . . .
Zn2 Zn -0.10763(10) -0.09086(8) -0.09553(6) 0.0324(3) Uani 1 1 d . . . . .
N1 N -0.4409(6) -0.4355(5) -0.4149(4) 0.0239(17) Uani 1 1 d . . . . .
N2 N -0.4258(7) -0.5704(5) -0.3391(4) 0.0310(19) Uani 1 1 d . . . . .
N3 N -0.1931(7) -0.5154(7) -0.3290(5) 0.052(3) Uani 1 1 d . . . . .
N4 N -0.2033(7) -0.3770(5) -0.4000(4) 0.035(2) Uani 1 1 d . . . . .
N5 N -0.2456(6) -0.0755(5) -0.1531(4) 0.0319(19) Uani 1 1 d . . . . .
N6 N -0.1957(6) -0.1575(5) -0.0396(4) 0.0292(19) Uani 1 1 d . . . . .
N7 N 0.0388(6) -0.0923(5) -0.0296(4) 0.0284(18) Uani 1 1 d . . . . .
N8 N -0.0158(6) -0.0148(5) -0.1463(4) 0.0284(18) Uani 1 1 d . . . . .
N9 N -0.2558(6) -0.1165(5) -0.3822(4) 0.0290(18) Uani 1 1 d . . . . .
H9A H -0.234749 -0.144397 -0.351370 0.035 Uiso 1 1 calc R U . . .
C1 C -0.4339(8) -0.3685(6) -0.4498(5) 0.027(2) Uani 1 1 d . . . . .
C2 C -0.5476(8) -0.3678(6) -0.4736(5) 0.027(2) Uani 1 1 d . . . . .
C3 C -0.6171(8) -0.4321(6) -0.4514(5) 0.029(2) Uani 1 1 d . . . . .
C4 C -0.5507(8) -0.4737(6) -0.4167(5) 0.030(2) Uani 1 1 d . . . . .
C5 C -0.5926(8) -0.5391(6) -0.3835(5) 0.029(2) Uani 1 1 d . . . . .
H5A H -0.670519 -0.557239 -0.387400 0.035 Uiso 1 1 calc R U . . .
C6 C -0.5353(8) -0.5805(6) -0.3461(5) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.5803(9) -0.6474(6) -0.3079(6) 0.034(2) Uani 1 1 d . . . . .
C8 C -0.4979(9) -0.6707(6) -0.2792(5) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.4019(9) -0.6260(7) -0.3004(5) 0.035(2) Uani 1 1 d . . . . .
C10 C -0.3015(10) -0.6330(8) -0.2830(6) 0.057(3) Uani 1 1 d . U . . .
H10A H -0.297491 -0.677387 -0.259348 0.068 Uiso 1 1 calc R U . . .
C11 C -0.2025(10) -0.5825(10) -0.2957(8) 0.072(5) Uani 1 1 d . . . . .
C12 C -0.1082(15) -0.6057(13) -0.2854(11) 0.121(7) Uani 1 1 d D U . . .
C13 C -0.0313(13) -0.5381(13) -0.3045(10) 0.108(6) Uani 1 1 d . U . . .
C14 C -0.0845(11) -0.4817(11) -0.3285(7) 0.079(5) Uani 1 1 d . U . . .
C15 C -0.0410(9) -0.4127(9) -0.3592(7) 0.064(4) Uani 1 1 d . . . . .
H15A H 0.035510 -0.396882 -0.357326 0.077 Uiso 1 1 calc R U . . .
C16 C -0.0935(9) -0.3654(8) -0.3912(6) 0.043(3) Uani 1 1 d . . . . .
C17 C -0.0471(8) -0.3016(7) -0.4281(6) 0.040(3) Uani 1 1 d . . . . .
C18 C -0.1290(9) -0.2761(6) -0.4584(5) 0.033(2) Uani 1 1 d . U . . .
C19 C -0.2287(8) -0.3208(6) -0.4392(5) 0.030(2) Uani 1 1 d . . . . .
C20 C -0.3331(8) -0.3130(6) -0.4585(4) 0.026(2) Uani 1 1 d . . . . .
C21 C -0.5866(9) -0.3088(7) -0.5127(6) 0.042(3) Uani 1 1 d . . . . .
H21A H -0.669699 -0.344623 -0.544541 0.050 Uiso 1 1 calc R U . . .
H21B H -0.541059 -0.289176 -0.541854 0.050 Uiso 1 1 calc R U . . .
C22 C -0.5721(10) -0.2259(7) -0.4645(7) 0.053(3) Uani 1 1 d . . . . .
H22A H -0.593306 -0.187706 -0.492385 0.079 Uiso 1 1 calc R U . . .
H22B H -0.490777 -0.191716 -0.431133 0.079 Uiso 1 1 calc R U . . .
H22C H -0.622878 -0.244764 -0.438665 0.079 Uiso 1 1 calc R U . . .
C23 C -0.7392(9) -0.4567(7) -0.4617(6) 0.041(3) Uani 1 1 d . . . . .
H23A H -0.783853 -0.523204 -0.473002 0.049 Uiso 1 1 calc R U . . .
H23B H -0.774904 -0.436979 -0.501766 0.049 Uiso 1 1 calc R U . . .
C24 C -0.7452(10) -0.4113(9) -0.3949(7) 0.061(3) Uani 1 1 d . . . . .
H24A H -0.826734 -0.428286 -0.402593 0.091 Uiso 1 1 calc R U . . .
H24B H -0.701854 -0.345437 -0.384218 0.091 Uiso 1 1 calc R U . . .
H24C H -0.710725 -0.431503 -0.355484 0.091 Uiso 1 1 calc R U . . .
C25 C -0.6917(9) -0.6704(7) -0.2986(6) 0.043(3) Uani 1 1 d . . . . .
H25A H -0.720520 -0.731484 -0.291263 0.051 Uiso 1 1 calc R U . . .
H25B H -0.750295 -0.672602 -0.342180 0.051 Uiso 1 1 calc R U . . .
C26 C -0.6803(11) -0.6042(9) -0.2379(7) 0.065(4) Uani 1 1 d . . . . .
H26A H -0.752042 -0.628225 -0.229092 0.098 Uiso 1 1 calc R U . . .
H26B H -0.667294 -0.546505 -0.249048 0.098 Uiso 1 1 calc R U . . .
H26C H -0.614280 -0.594537 -0.195960 0.098 Uiso 1 1 calc R U . . .
C27 C -0.4982(10) -0.7313(7) -0.2320(6) 0.045(3) Uani 1 1 d . U . . .
H27A H -0.462211 -0.769193 -0.244117 0.054 Uiso 1 1 calc R U . . .
H27B H -0.579864 -0.772282 -0.240481 0.054 Uiso 1 1 calc R U . . .
C28 C -0.4339(12) -0.6809(9) -0.1554(6) 0.061(4) Uani 1 1 d . . . . .
H28A H -0.433731 -0.723999 -0.127475 0.092 Uiso 1 1 calc R U . . .
H28B H -0.472508 -0.646770 -0.142037 0.092 Uiso 1 1 calc R U . . .
H28C H -0.353390 -0.638928 -0.146667 0.092 Uiso 1 1 calc R U . . .
C29 C -0.0923(14) -0.6918(9) -0.2610(9) 0.090(5) Uani 1 1 d D . . . .
H29A H -0.167121 -0.744187 -0.269637 0.108 Uiso 1 1 calc R U . . .
H29B H -0.045249 -0.711069 -0.281240 0.108 Uiso 1 1 calc R U . . .
C30 C -0.0340(15) -0.643(2) -0.1942(11) 0.230(19) Uani 1 1 d . . . . .
H30A H 0.003396 -0.675338 -0.167402 0.346 Uiso 1 1 calc R U . . .
H30B H -0.088009 -0.635206 -0.174992 0.346 Uiso 1 1 calc R U . . .
H30C H 0.025696 -0.584229 -0.190853 0.346 Uiso 1 1 calc R U . . .
C31 C 0.0756(15) -0.5392(13) -0.3100(10) 0.119(7) Uani 1 1 d D U . . .
H31A H 0.087025 -0.525604 -0.352828 0.142 Uiso 1 1 calc R U . . .
H31B H 0.082794 -0.594640 -0.303462 0.142 Uiso 1 1 calc R U . . .
C32 C 0.152(2) -0.4547(15) -0.2415(12) 0.177(11) Uani 1 1 d D U . . .
H32A H 0.196931 -0.471549 -0.203888 0.266 Uiso 1 1 calc R U . . .
H32B H 0.099920 -0.436880 -0.226119 0.266 Uiso 1 1 calc R U . . .
H32C H 0.204843 -0.403894 -0.252364 0.266 Uiso 1 1 calc R U . . .
C33 C 0.0674(9) -0.2788(9) -0.4365(6) 0.050(3) Uani 1 1 d D . . . .
H33A H 0.099040 -0.218300 -0.443000 0.060 Uiso 1 1 d . U . A 1
H33B H 0.124250 -0.280100 -0.393450 0.060 Uiso 1 1 d . U . B 1
C34 C 0.0496(13) -0.3518(11) -0.5025(10) 0.068(6) Uani 0.79(2) 1 d . . P C 2
H34A H 0.124121 -0.335613 -0.507465 0.102 Uiso 0.79(2) 1 calc R U P C 2
H34B H -0.007362 -0.352243 -0.545311 0.102 Uiso 0.79(2) 1 calc R U P C 2
H34C H 0.021063 -0.412062 -0.494853 0.102 Uiso 0.79(2) 1 calc R U P C 2
C34A C 0.142(4) -0.191(3) -0.374(2) 0.061(19) Uiso 0.21(2) 1 d D . P C 3
H34D H 0.222717 -0.163859 -0.369517 0.092 Uiso 0.21(2) 1 calc R U P C 3
H34E H 0.110207 -0.147530 -0.381942 0.092 Uiso 0.21(2) 1 calc R U P C 3
H34F H 0.138486 -0.205937 -0.330100 0.092 Uiso 0.21(2) 1 calc R U P C 3
C35 C -0.1190(10) -0.2150(7) -0.5072(6) 0.050(3) Uani 1 1 d . . . . .
H35A H -0.081516 -0.230784 -0.537203 0.060 Uiso 1 1 calc R U . . .
H35B H -0.198581 -0.228014 -0.538337 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0522(11) -0.1164(7) -0.4715(8) 0.066(4) Uani 1 1 d . . . . .
H36A H -0.021910 -0.084401 -0.502885 0.099 Uiso 1 1 calc R U . . .
H36B H 0.012953 -0.105379 -0.428471 0.099 Uiso 1 1 calc R U . . .
H36C H -0.103418 -0.094438 -0.459693 0.099 Uiso 1 1 calc R U . . .
C37 C -0.3394(8) -0.2383(6) -0.4914(5) 0.031(2) Uani 1 1 d . . . . .
H37A H -0.295045 -0.232769 -0.521867 0.037 Uiso 1 1 calc R U . . .
H37B H -0.421985 -0.260918 -0.522972 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3041(7) -0.1535(6) -0.4540(5) 0.024(2) Uani 1 1 d . . . . .
C39 C -0.3249(8) -0.0841(6) -0.4841(5) 0.028(2) Uani 1 1 d . U . . .
C40 C -0.2895(8) -0.0122(6) -0.4333(5) 0.029(2) Uani 1 1 d . . . . .
C41 C -0.2445(8) -0.0286(6) -0.3646(5) 0.028(2) Uani 1 1 d . . . . .
C42 C -0.2066(9) 0.0258(7) -0.3013(5) 0.032(2) Uani 1 1 d . . . . .
H42A H -0.268824 0.043189 -0.301881 0.039 Uiso 1 1 calc R U . . .
H42B H -0.139332 0.081457 -0.297782 0.039 Uiso 1 1 calc R U . . .
C43 C -0.3798(9) -0.0963(7) -0.5625(5) 0.038(2) Uani 1 1 d . . . . .
H43A H -0.444414 -0.158358 -0.585208 0.045 Uiso 1 1 calc R U . . .
H43B H -0.413015 -0.053296 -0.570021 0.045 Uiso 1 1 calc R U . . .
C44 C -0.2927(9) -0.0807(8) -0.5972(5) 0.045(3) Uani 1 1 d . . . . .
H44A H -0.329349 -0.081917 -0.646079 0.068 Uiso 1 1 calc R U . . .
H44B H -0.267920 -0.128497 -0.595867 0.068 Uiso 1 1 calc R U . . .
H44C H -0.224746 -0.021726 -0.571920 0.068 Uiso 1 1 calc R U . . .
C45 C -0.2994(9) 0.0740(7) -0.4387(5) 0.039(3) Uani 1 1 d . . . . .
H45A H -0.313181 0.097329 -0.397962 0.046 Uiso 1 1 calc R U . . .
H45B H -0.366538 0.061186 -0.481935 0.046 Uiso 1 1 calc R U . . .
C46 C -0.1879(11) 0.1454(8) -0.4402(7) 0.064(4) Uani 1 1 d . . . . .
H46A H -0.197083 0.199696 -0.446196 0.096 Uiso 1 1 calc R U . . .
H46B H -0.172709 0.121361 -0.479452 0.096 Uiso 1 1 calc R U . . .
H46C H -0.122328 0.160983 -0.396013 0.096 Uiso 1 1 calc R U . . .
C51 C -0.2614(8) -0.0390(7) -0.2098(5) 0.031(2) Uani 1 1 d . . . . .
C52 C -0.3804(8) -0.0498(7) -0.2387(6) 0.037(2) Uani 1 1 d . . . . .
C53 C -0.4328(8) -0.0899(7) -0.1967(5) 0.034(2) Uani 1 1 d . . . . .
C54 C -0.3519(8) -0.1072(7) -0.1453(6) 0.036(2) Uani 1 1 d . . . . .
C55 C -0.3793(9) -0.1570(7) -0.0995(5) 0.040(3) Uani 1 1 d . . . . .
H55A H -0.456367 -0.176272 -0.101345 0.048 Uiso 1 1 calc R U . . .
C56 C -0.3092(7) -0.1829(6) -0.0509(5) 0.030(2) Uani 1 1 d . . . . .
C57 C -0.3451(9) -0.2409(7) -0.0079(5) 0.041(3) Uani 1 1 d . . . . .
C58 C -0.2538(9) -0.2476(7) 0.0306(5) 0.037(3) Uani 1 1 d . . . . .
C59 C -0.1556(8) -0.1945(7) 0.0111(5) 0.032(2) Uani 1 1 d . . . . .
C60 C -0.0443(8) -0.1856(7) 0.0392(5) 0.033(2) Uani 1 1 d . . . . .
H60A H -0.028098 -0.214185 0.075084 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0464(8) -0.1383(6) 0.0195(5) 0.029(2) Uani 1 1 d . . . . .
C62 C 0.1588(8) -0.1350(7) 0.0463(5) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.2214(7) -0.0849(6) 0.0118(5) 0.029(2) Uani 1 1 d . . . . .
C64 C 0.1450(8) -0.0592(6) -0.0353(5) 0.029(2) Uani 1 1 d . . . . .
C65 C 0.1718(9) -0.0092(7) -0.0812(6) 0.039(3) Uani 1 1 d . . . . .
H65A H 0.250200 0.013797 -0.077408 0.047 Uiso 1 1 calc R U . . .
C66 C 0.0989(9) 0.0118(6) -0.1325(5) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.1371(9) 0.0653(7) -0.1761(6) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.0462(9) 0.0720(7) -0.2176(5) 0.035(2) Uani 1 1 d . . . . .
C69 C -0.0550(8) 0.0182(6) -0.2011(5) 0.028(2) Uani 1 1 d . . . . .
C70 C -0.1697(8) 0.0038(6) -0.2329(5) 0.031(2) Uani 1 1 d . . . . .
C71 C -0.4372(9) -0.0192(7) -0.2975(6) 0.041(3) Uani 1 1 d . . . . .
H71A H -0.522427 -0.058234 -0.316768 0.050 Uiso 1 1 calc R U . . .
H71B H -0.409494 -0.027556 -0.335439 0.050 Uiso 1 1 calc R U . . .
C72 C -0.4130(10) 0.0802(8) -0.2762(6) 0.052(3) Uani 1 1 d . . . . .
H72A H -0.454648 0.094827 -0.316893 0.078 Uiso 1 1 calc R U . . .
H72B H -0.329111 0.119666 -0.259607 0.078 Uiso 1 1 calc R U . . .
H72C H -0.439857 0.089261 -0.238598 0.078 Uiso 1 1 calc R U . . .
C73 C -0.5564(8) -0.1167(8) -0.2053(5) 0.045(3) Uani 1 1 d . . . . .
H73A H -0.582023 -0.074457 -0.226135 0.054 Uiso 1 1 calc R U . . .
H73B H -0.561258 -0.112297 -0.158689 0.054 Uiso 1 1 calc R U . . .
C74 C -0.6362(11) -0.2122(10) -0.2519(9) 0.092(5) Uani 1 1 d . . . . .
H74A H -0.715893 -0.228918 -0.255164 0.137 Uiso 1 1 calc R U . . .
H74B H -0.609772 -0.253859 -0.231957 0.137 Uiso 1 1 calc R U . . .
H74C H -0.634841 -0.215759 -0.298910 0.137 Uiso 1 1 calc R U . . .
C75 C -0.4691(9) -0.2868(8) -0.0113(6) 0.055(3) Uani 1 1 d . U . . .
H75A H -0.504518 -0.245115 -0.018466 0.066 Uiso 1 1 calc R U . . .
H75B H -0.467277 -0.300301 0.033891 0.066 Uiso 1 1 calc R U . . .
C76 C -0.5436(12) -0.3743(10) -0.0707(8) 0.093(5) Uani 1 1 d . . . . .
H76A H -0.620250 -0.377809 -0.095482 0.140 Uiso 1 1 calc R U . . .
H76B H -0.553199 -0.426087 -0.051315 0.140 Uiso 1 1 calc R U . . .
H76C H -0.505313 -0.375129 -0.103567 0.140 Uiso 1 1 calc R U . . .
C77 C -0.2439(10) -0.3039(8) 0.0818(6) 0.045(3) Uani 1 1 d . . . . .
H77A H -0.304845 -0.313321 0.100931 0.054 Uiso 1 1 calc R U . . .
H77B H -0.167107 -0.270206 0.121475 0.054 Uiso 1 1 calc R U . . .
C78 C -0.2572(12) -0.3959(8) 0.0479(7) 0.066(4) Uani 1 1 d . . . . .
H78A H -0.268088 -0.434803 0.079287 0.099 Uiso 1 1 calc R U . . .
H78B H -0.187005 -0.387675 0.039426 0.099 Uiso 1 1 calc R U . . .
H78C H -0.325112 -0.424347 0.003157 0.099 Uiso 1 1 calc R U . . .
C79 C 0.2001(10) -0.1802(10) 0.1004(6) 0.065(4) Uani 1 1 d . . . . .
H79A H 0.286078 -0.146806 0.124070 0.078 Uiso 1 1 calc R U . . .
H79B H 0.167463 -0.176079 0.136428 0.078 Uiso 1 1 calc R U . . .
C80 C 0.1657(15) -0.2785(12) 0.0698(10) 0.106(6) Uani 1 1 d . . . . .
H80A H 0.190926 -0.304382 0.107648 0.158 Uiso 1 1 calc R U . . .
H80B H 0.202997 -0.282934 0.036896 0.158 Uiso 1 1 calc R U . . .
H80C H 0.080819 -0.311823 0.044870 0.158 Uiso 1 1 calc R U . . .
C81 C 0.3446(8) -0.0634(7) 0.0198(6) 0.043(3) Uani 1 1 d . . . . .
H81A H 0.382740 -0.002231 0.014081 0.052 Uiso 1 1 calc R U . . .
H81B H 0.388817 -0.062493 0.067858 0.052 Uiso 1 1 calc R U . . .
C82 C 0.3493(10) -0.1307(8) -0.0326(7) 0.064(4) Uani 1 1 d . . . . .
H82A H 0.430265 -0.111355 -0.027528 0.096 Uiso 1 1 calc R U . . .
H82B H 0.302247 -0.134172 -0.080207 0.096 Uiso 1 1 calc R U . . .
H82C H 0.318459 -0.190311 -0.024197 0.096 Uiso 1 1 calc R U . . .
C83 C 0.2593(10) 0.1081(9) -0.1716(7) 0.059(4) Uani 1 1 d . U . . .
H83A H 0.312979 0.132833 -0.121538 0.071 Uiso 1 1 calc R U . . .
H83B H 0.270632 0.159387 -0.192630 0.071 Uiso 1 1 calc R U . . .
C84 C 0.2914(11) 0.0431(9) -0.2086(8) 0.069(4) Uani 1 1 d . . . . .
H84A H 0.375674 0.071923 -0.196576 0.104 Uiso 1 1 calc R U . . .
H84B H 0.250170 0.028081 -0.259543 0.104 Uiso 1 1 calc R U . . .
H84C H 0.268967 -0.012324 -0.193483 0.104 Uiso 1 1 calc R U . . .
C85 C 0.0499(10) 0.1320(7) -0.2675(5) 0.045(3) Uani 1 1 d . . . . .
H85A H -0.017952 0.144836 -0.277076 0.054 Uiso 1 1 calc R U . . .
H85B H 0.121364 0.190463 -0.244217 0.054 Uiso 1 1 calc R U . . .
C86 C 0.0484(10) 0.0900(8) -0.3361(6) 0.054(3) Uani 1 1 d . . . . .
H86A H 0.050317 0.131201 -0.365916 0.082 Uiso 1 1 calc R U . . .
H86B H -0.022742 0.032605 -0.359872 0.082 Uiso 1 1 calc R U . . .
H86C H 0.116694 0.078928 -0.327190 0.082 Uiso 1 1 calc R U . . .
C1S C -0.2477(14) -0.3693(12) -0.2001(7) 0.124(6) Uani 1 1 d D U . . .
H1SA H -0.225413 -0.419262 -0.194728 0.149 Uiso 1 1 calc R U . . .
C2S C -0.1240(12) -0.2893(11) -0.1559(11) 0.139(6) Uani 1 1 d D U . . .
H2SA H -0.122337 -0.287497 -0.107456 0.167 Uiso 1 1 calc R U . . .
C3S C -0.3309(18) -0.3941(11) -0.1638(10) 0.153(10) Uani 1 1 d D U . . .
H3SA H -0.353413 -0.345800 -0.156394 0.230 Uiso 1 1 calc R U . . .
H3SB H -0.293154 -0.402068 -0.118370 0.230 Uiso 1 1 calc R U . . .
H3SC H -0.400474 -0.450724 -0.192942 0.230 Uiso 1 1 calc R U . . .
C4S C -0.0019(12) -0.2915(8) -0.1461(7) 0.079(4) Uani 1 1 d D U . . .
H4SA H 0.012539 -0.326874 -0.113339 0.118 Uiso 1 1 calc R U . . .
H4SB H 0.061543 -0.229531 -0.127301 0.118 Uiso 1 1 calc R U . . .
H4SC H -0.005861 -0.319285 -0.191576 0.118 Uiso 1 1 calc R U . . .
O1 O -0.1630(10) -0.2189(6) -0.1707(5) 0.089(3) Uani 1 1 d D U . . .
O2 O -0.2617(9) -0.3768(7) -0.2647(5) 0.098(4) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.046(7) . ?
Zn1 N3 2.050(8) . ?
Zn1 N2 2.059(7) . ?
Zn1 N4 2.060(7) . ?
Zn1 O2 2.125(9) . ?
Zn2 N5 2.016(8) . ?
Zn2 N6 2.040(7) . ?
Zn2 N7 2.044(8) . ?
Zn2 N8 2.045(7) . ?
Zn2 O1 2.190(9) . ?
N1 C4 1.354(11) . ?
N1 C1 1.397(11) . ?
N2 C9 1.369(11) . ?
N2 C6 1.383(11) . ?
N3 C14 1.349(14) . ?
N3 C11 1.373(14) . ?
N4 C16 1.370(12) . ?
N4 C19 1.390(11) . ?
N5 C51 1.391(11) . ?
N5 C54 1.395(11) . ?
N6 C56 1.356(11) . ?
N6 C59 1.364(12) . ?
N7 C61 1.357(11) . ?
N7 C64 1.374(11) . ?
N8 C66 1.358(12) . ?
N8 C69 1.378(11) . ?
N9 C38 1.380(11) . ?
N9 C41 1.406(11) . ?
C1 C20 1.400(12) . ?
C1 C2 1.469(12) . ?
C2 C3 1.360(12) . ?
C2 C21 1.502(12) . ?
C3 C4 1.422(13) . ?
C3 C23 1.475(13) . ?
C4 C5 1.392(12) . ?
C5 C6 1.367(13) . ?
C6 C7 1.494(12) . ?
C7 C8 1.318(13) . ?
C7 C25 1.485(12) . ?
C8 C9 1.456(12) . ?
C8 C27 1.496(13) . ?
C9 C10 1.350(14) . ?
C10 C11 1.403(14) . ?
C11 C12 1.437(19) . ?
C12 C13 1.403(19) . ?
C12 C29 1.651(15) . ?
C13 C14 1.441(19) . ?
C13 C31 1.49(2) . ?
C14 C15 1.402(16) . ?
C15 C16 1.362(15) . ?
C16 C17 1.446(13) . ?
C17 C18 1.348(14) . ?
C17 C33 1.518(13) . ?
C18 C19 1.469(12) . ?
C18 C35 1.523(13) . ?
C19 C20 1.409(13) . ?
C20 C37 1.513(12) . ?
C21 C22 1.513(15) . ?
C23 C24 1.543(15) . ?
C25 C26 1.502(15) . ?
C27 C28 1.502(16) . ?
C29 C30 1.33(2) . ?
C31 C32 1.599(17) . ?
C33 C34A 1.56(2) . ?
C33 C34 1.61(2) . ?
C35 C36 1.485(15) . ?
C37 C38 1.347(13) . ?
C38 C39 1.461(12) . ?
C39 C40 1.312(13) . ?
C39 C43 1.523(13) . ?
C40 C41 1.477(12) . ?
C40 C45 1.512(13) . ?
C41 C42 1.325(13) . ?
C42 C70 1.499(12) . ?
C43 C44 1.519(13) . ?
C45 C46 1.527(14) . ?
C51 C70 1.430(12) . ?
C51 C52 1.463(13) . ?
C52 C53 1.369(13) . ?
C52 C71 1.494(14) . ?
C53 C54 1.426(13) . ?
C53 C73 1.496(13) . ?
C54 C55 1.383(13) . ?
C55 C56 1.395(14) . ?
C56 C57 1.446(12) . ?
C57 C58 1.306(14) . ?
C57 C75 1.522(14) . ?
C58 C59 1.489(12) . ?
C58 C77 1.514(13) . ?
C59 C60 1.377(13) . ?
C60 C61 1.390(12) . ?
C61 C62 1.426(13) . ?
C62 C63 1.380(13) . ?
C62 C79 1.519(14) . ?
C63 C64 1.428(13) . ?
C63 C81 1.510(12) . ?
C64 C65 1.385(13) . ?
C65 C66 1.397(14) . ?
C66 C67 1.421(13) . ?
C67 C68 1.323(14) . ?
C67 C83 1.490(14) . ?
C68 C69 1.484(12) . ?
C68 C85 1.529(14) . ?
C69 C70 1.394(13) . ?
C71 C72 1.539(15) . ?
C73 C74 1.511(17) . ?
C75 C76 1.524(18) . ?
C77 C78 1.529(16) . ?
C79 C80 1.51(2) . ?
C81 C82 1.504(15) . ?
C83 C84 1.528(16) . ?
C85 C86 1.504(14) . ?
C1S O2 1.284(13) . ?
C1S C3S 1.499(9) . ?
C1S C2S 1.561(9) . ?
C2S O1 1.495(14) . ?
C2S C4S 1.616(9) . ?

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 N3 169.1(4) . . ?
N1 Zn1 N2 91.5(3) . . ?
N3 Zn1 N2 87.6(3) . . ?
N1 Zn1 N4 88.8(3) . . ?
N3 Zn1 N4 90.5(3) . . ?
N2 Zn1 N4 171.6(3) . . ?
N1 Zn1 O2 94.2(4) . . ?
N3 Zn1 O2 96.6(5) . . ?
N2 Zn1 O2 90.5(3) . . ?
N4 Zn1 O2 97.9(3) . . ?
N5 Zn2 N6 91.7(3) . . ?
N5 Zn2 N7 173.4(3) . . ?
N6 Zn2 N7 88.6(3) . . ?
N5 Zn2 N8 87.9(3) . . ?
N6 Zn2 N8 175.5(3) . . ?
N7 Zn2 N8 91.2(3) . . ?
N5 Zn2 O1 92.6(4) . . ?
N6 Zn2 O1 91.1(3) . . ?
N7 Zn2 O1 93.9(4) . . ?
N8 Zn2 O1 93.3(3) . . ?
C4 N1 C1 106.4(7) . . ?
C4 N1 Zn1 124.8(6) . . ?
C1 N1 Zn1 128.6(6) . . ?
C9 N2 C6 107.6(7) . . ?
C9 N2 Zn1 127.9(7) . . ?
C6 N2 Zn1 122.9(6) . . ?
C14 N3 C11 105.6(9) . . ?
C14 N3 Zn1 126.6(8) . . ?
C11 N3 Zn1 127.6(6) . . ?
C16 N4 C19 108.5(8) . . ?
C16 N4 Zn1 124.5(7) . . ?
C19 N4 Zn1 126.9(6) . . ?
C51 N5 C54 105.3(7) . . ?
C51 N5 Zn2 130.1(6) . . ?
C54 N5 Zn2 124.4(6) . . ?
C56 N6 C59 106.6(7) . . ?
C56 N6 Zn2 126.7(6) . . ?
C59 N6 Zn2 126.3(6) . . ?
C61 N7 C64 106.1(8) . . ?
C61 N7 Zn2 127.5(6) . . ?
C64 N7 Zn2 125.5(6) . . ?
C66 N8 C69 105.9(7) . . ?
C66 N8 Zn2 125.5(6) . . ?
C69 N8 Zn2 128.6(6) . . ?
C38 N9 C41 111.2(7) . . ?
N1 C1 C20 123.8(8) . . ?
N1 C1 C2 108.2(7) . . ?
C20 C1 C2 128.1(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 C21 123.3(8) . . ?
C1 C2 C21 130.0(8) . . ?
C2 C3 C4 107.2(8) . . ?
C2 C3 C23 127.4(9) . . ?
C4 C3 C23 125.4(9) . . ?
N1 C4 C5 125.5(9) . . ?
N1 C4 C3 111.5(8) . . ?
C5 C4 C3 122.7(9) . . ?
C6 C5 C4 127.9(9) . . ?
C5 C6 N2 125.6(8) . . ?
C5 C6 C7 126.9(8) . . ?
N2 C6 C7 107.5(8) . . ?
C8 C7 C25 128.8(9) . . ?
C8 C7 C6 107.3(8) . . ?
C25 C7 C6 123.4(9) . . ?
C7 C8 C9 108.3(8) . . ?
C7 C8 C27 127.7(9) . . ?
C9 C8 C27 124.1(9) . . ?
C10 C9 N2 123.8(9) . . ?
C10 C9 C8 126.9(9) . . ?
N2 C9 C8 109.2(8) . . ?
C9 C10 C11 127.8(10) . . ?
N3 C11 C10 123.9(10) . . ?
N3 C11 C12 112.7(9) . . ?
C10 C11 C12 122.7(11) . . ?
C13 C12 C11 102.5(12) . . ?
C13 C12 C29 126.9(14) . . ?
C11 C12 C29 130.6(13) . . ?
C12 C13 C14 108.4(12) . . ?
C12 C13 C31 122.5(15) . . ?
C14 C13 C31 128.2(13) . . ?
N3 C14 C15 123.5(11) . . ?
N3 C14 C13 109.7(11) . . ?
C15 C14 C13 125.8(12) . . ?
C16 C15 C14 128.8(10) . . ?
C15 C16 N4 125.6(9) . . ?
C15 C16 C17 125.1(9) . . ?
N4 C16 C17 108.9(9) . . ?
C18 C17 C16 107.5(8) . . ?
C18 C17 C33 128.0(9) . . ?
C16 C17 C33 124.2(9) . . ?
C17 C18 C19 108.2(8) . . ?
C17 C18 C35 124.4(9) . . ?
C19 C18 C35 127.3(9) . . ?
N4 C19 C20 125.4(8) . . ?
N4 C19 C18 106.8(8) . . ?
C20 C19 C18 127.8(8) . . ?
C1 C20 C19 125.7(8) . . ?
C1 C20 C37 115.7(8) . . ?
C19 C20 C37 118.5(8) . . ?
C2 C21 C22 112.9(9) . . ?
C3 C23 C24 110.5(9) . . ?
C7 C25 C26 113.2(9) . . ?
C8 C27 C28 113.4(9) . . ?
C30 C29 C12 91.8(18) . . ?
C13 C31 C32 88.4(16) . . ?
C17 C33 C34A 96(2) . . ?
C17 C33 C34 110.6(10) . . ?
C36 C35 C18 115.3(10) . . ?
C38 C37 C20 123.7(8) . . ?
C37 C38 N9 129.4(8) . . ?
C37 C38 C39 124.6(9) . . ?
N9 C38 C39 105.6(8) . . ?
C40 C39 C38 109.5(8) . . ?
C40 C39 C43 126.6(9) . . ?
C38 C39 C43 123.9(9) . . ?
C39 C40 C41 109.8(8) . . ?
C39 C40 C45 128.5(9) . . ?
C41 C40 C45 121.6(8) . . ?
C42 C41 N9 128.1(9) . . ?
C42 C41 C40 127.9(9) . . ?
N9 C41 C40 104.0(8) . . ?
C41 C42 C70 126.1(9) . . ?
C44 C43 C39 112.5(8) . . ?
C40 C45 C46 110.4(9) . . ?
N5 C51 C70 122.3(8) . . ?
N5 C51 C52 110.3(8) . . ?
C70 C51 C52 127.3(9) . . ?
C53 C52 C51 105.6(9) . . ?
C53 C52 C71 124.1(9) . . ?
C51 C52 C71 130.2(9) . . ?
C52 C53 C54 108.5(8) . . ?
C52 C53 C73 126.3(9) . . ?
C54 C53 C73 125.1(9) . . ?
C55 C54 N5 125.0(9) . . ?
C55 C54 C53 124.4(9) . . ?
N5 C54 C53 110.2(8) . . ?
C54 C55 C56 128.8(9) . . ?
N6 C56 C55 122.9(8) . . ?
N6 C56 C57 110.6(9) . . ?
C55 C56 C57 126.5(9) . . ?
C58 C57 C56 107.3(9) . . ?
C58 C57 C75 128.3(9) . . ?
C56 C57 C75 124.4(10) . . ?
C57 C58 C59 107.3(8) . . ?
C57 C58 C77 129.4(9) . . ?
C59 C58 C77 123.1(9) . . ?
N6 C59 C60 126.3(8) . . ?
N6 C59 C58 108.2(8) . . ?
C60 C59 C58 125.5(9) . . ?
C59 C60 C61 125.5(9) . . ?
N7 C61 C60 124.8(9) . . ?
N7 C61 C62 110.8(8) . . ?
C60 C61 C62 124.3(9) . . ?
C63 C62 C61 106.5(8) . . ?
C63 C62 C79 126.8(9) . . ?
C61 C62 C79 126.7(9) . . ?
C62 C63 C64 106.2(8) . . ?
C62 C63 C81 127.5(9) . . ?
C64 C63 C81 126.3(8) . . ?
N7 C64 C65 124.0(9) . . ?
N7 C64 C63 110.4(8) . . ?
C65 C64 C63 125.7(8) . . ?
C64 C65 C66 128.7(9) . . ?
N8 C66 C65 124.7(8) . . ?
N8 C66 C67 111.7(9) . . ?
C65 C66 C67 123.6(9) . . ?
C68 C67 C66 107.2(9) . . ?
C68 C67 C83 128.1(10) . . ?
C66 C67 C83 124.7(10) . . ?
C67 C68 C69 107.2(8) . . ?
C67 C68 C85 125.3(9) . . ?
C69 C68 C85 127.3(9) . . ?
N8 C69 C70 124.5(8) . . ?
N8 C69 C68 107.9(8) . . ?
C70 C69 C68 127.5(9) . . ?
C69 C70 C51 125.7(8) . . ?
C69 C70 C42 119.0(8) . . ?
C51 C70 C42 115.0(8) . . ?
C52 C71 C72 114.0(9) . . ?
C53 C73 C74 111.1(10) . . ?
C57 C75 C76 111.4(10) . . ?
C58 C77 C78 112.6(9) . . ?
C80 C79 C62 113.7(12) . . ?
C82 C81 C63 112.6(9) . . ?
C67 C83 C84 113.6(11) . . ?
C86 C85 C68 113.2(9) . . ?
O2 C1S C3S 133.3(16) . . ?
O2 C1S C2S 106.2(13) . . ?
C3S C1S C2S 116.2(14) . . ?
O1 C2S C1S 93.3(12) . . ?
O1 C2S C4S 131.1(14) . . ?
C1S C2S C4S 125.5(15) . . ?
C2S O1 Zn2 125.9(10) . . ?
C1S O2 Zn1 145.8(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
C4 N1 C1 C20 179.4(8) . . . . ?
Zn1 N1 C1 C20 4.1(13) . . . . ?
C4 N1 C1 C2 0.0(10) . . . . ?
Zn1 N1 C1 C2 -175.4(6) . . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
C20 C1 C2 C3 -178.4(9) . . . . ?
N1 C1 C2 C21 179.2(9) . . . . ?
C20 C1 C2 C21 -0.2(17) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C21 C2 C3 C4 -179.9(9) . . . . ?
C1 C2 C3 C23 179.3(9) . . . . ?
C21 C2 C3 C23 1.0(16) . . . . ?
C1 N1 C4 C5 -175.1(9) . . . . ?
Zn1 N1 C4 C5 0.5(13) . . . . ?
C1 N1 C4 C3 -1.0(10) . . . . ?
Zn1 N1 C4 C3 174.6(6) . . . . ?
C2 C3 C4 N1 1.6(11) . . . . ?
C23 C3 C4 N1 -179.2(9) . . . . ?
C2 C3 C4 C5 176.0(9) . . . . ?
C23 C3 C4 C5 -4.9(15) . . . . ?
N1 C4 C5 C6 -3.3(16) . . . . ?
C3 C4 C5 C6 -176.8(9) . . . . ?
C4 C5 C6 N2 -6.0(17) . . . . ?
C4 C5 C6 C7 176.8(9) . . . . ?
C9 N2 C6 C5 -177.3(10) . . . . ?
Zn1 N2 C6 C5 16.0(13) . . . . ?
C9 N2 C6 C7 0.4(11) . . . . ?
Zn1 N2 C6 C7 -166.3(6) . . . . ?
C5 C6 C7 C8 179.7(10) . . . . ?
N2 C6 C7 C8 2.0(11) . . . . ?
C5 C6 C7 C25 -7.5(16) . . . . ?
N2 C6 C7 C25 174.8(9) . . . . ?
C25 C7 C8 C9 -175.8(10) . . . . ?
C6 C7 C8 C9 -3.5(12) . . . . ?
C25 C7 C8 C27 3.5(19) . . . . ?
C6 C7 C8 C27 175.8(10) . . . . ?
C6 N2 C9 C10 -179.6(11) . . . . ?
Zn1 N2 C9 C10 -13.7(15) . . . . ?
C6 N2 C9 C8 -2.5(11) . . . . ?
Zn1 N2 C9 C8 163.4(7) . . . . ?
C7 C8 C9 C10 -179.1(12) . . . . ?
C27 C8 C9 C10 1.6(18) . . . . ?
C7 C8 C9 N2 3.9(12) . . . . ?
C27 C8 C9 N2 -175.4(10) . . . . ?
N2 C9 C10 C11 5(2) . . . . ?
C8 C9 C10 C11 -171.6(13) . . . . ?
C14 N3 C11 C10 177.8(15) . . . . ?
Zn1 N3 C11 C10 4(2) . . . . ?
C14 N3 C11 C12 -11.7(19) . . . . ?
Zn1 N3 C11 C12 174.3(12) . . . . ?
C9 C10 C11 N3 0(2) . . . . ?
C9 C10 C11 C12 -169.3(16) . . . . ?
N3 C11 C12 C13 9(2) . . . . ?
C10 C11 C12 C13 179.8(16) . . . . ?
N3 C11 C12 C29 -168.2(18) . . . . ?
C10 C11 C12 C29 2(3) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C29 C12 C13 C14 174.5(18) . . . . ?
C11 C12 C13 C31 -173.1(18) . . . . ?
C29 C12 C13 C31 4(3) . . . . ?
C11 N3 C14 C15 178.4(15) . . . . ?
Zn1 N3 C14 C15 -8(2) . . . . ?
C11 N3 C14 C13 9.3(18) . . . . ?
Zn1 N3 C14 C13 -176.6(11) . . . . ?
C12 C13 C14 N3 -4(2) . . . . ?
C31 C13 C14 N3 165.5(18) . . . . ?
C12 C13 C14 C15 -172.7(17) . . . . ?
C31 C13 C14 C15 -3(3) . . . . ?
N3 C14 C15 C16 3(3) . . . . ?
C13 C14 C15 C16 170.3(17) . . . . ?
C14 C15 C16 N4 0(2) . . . . ?
C14 C15 C16 C17 -173.2(14) . . . . ?
C19 N4 C16 C15 -176.0(12) . . . . ?
Zn1 N4 C16 C15 2.3(17) . . . . ?
C19 N4 C16 C17 -2.0(12) . . . . ?
Zn1 N4 C16 C17 176.2(7) . . . . ?
C15 C16 C17 C18 173.8(12) . . . . ?
N4 C16 C17 C18 -0.1(13) . . . . ?
C15 C16 C17 C33 0(2) . . . . ?
N4 C16 C17 C33 -173.6(10) . . . . ?
C16 C17 C18 C19 2.1(12) . . . . ?
C33 C17 C18 C19 175.3(11) . . . . ?
C16 C17 C18 C35 -174.9(10) . . . . ?
C33 C17 C18 C35 -1.8(18) . . . . ?
C16 N4 C19 C20 -179.3(10) . . . . ?
Zn1 N4 C19 C20 2.5(14) . . . . ?
C16 N4 C19 C18 3.3(11) . . . . ?
Zn1 N4 C19 C18 -174.9(6) . . . . ?
C17 C18 C19 N4 -3.4(11) . . . . ?
C35 C18 C19 N4 173.6(9) . . . . ?
C17 C18 C19 C20 179.3(10) . . . . ?
C35 C18 C19 C20 -3.8(17) . . . . ?
N1 C1 C20 C19 5.6(15) . . . . ?
C2 C1 C20 C19 -175.1(9) . . . . ?
N1 C1 C20 C37 -174.0(8) . . . . ?
C2 C1 C20 C37 5.3(14) . . . . ?
N4 C19 C20 C1 -9.1(16) . . . . ?
C18 C19 C20 C1 167.8(9) . . . . ?
N4 C19 C20 C37 170.6(9) . . . . ?
C18 C19 C20 C37 -12.6(15) . . . . ?
C3 C2 C21 C22 84.9(12) . . . . ?
C1 C2 C21 C22 -93.0(13) . . . . ?
C2 C3 C23 C24 -99.6(12) . . . . ?
C4 C3 C23 C24 81.5(12) . . . . ?
C8 C7 C25 C26 88.3(14) . . . . ?
C6 C7 C25 C26 -82.8(13) . . . . ?
C7 C8 C27 C28 -97.4(14) . . . . ?
C9 C8 C27 C28 81.7(13) . . . . ?
C13 C12 C29 C30 89(2) . . . . ?
C11 C12 C29 C30 -95(2) . . . . ?
C12 C13 C31 C32 -110(2) . . . . ?
C14 C13 C31 C32 82(2) . . . . ?
C18 C17 C33 C34A 91(3) . . . . ?
C16 C17 C33 C34A -97(3) . . . . ?
C18 C17 C33 C34 -87.9(15) . . . . ?
C16 C17 C33 C34 84.2(14) . . . . ?
C17 C18 C35 C36 -83.5(13) . . . . ?
C19 C18 C35 C36 100.0(13) . . . . ?
C1 C20 C37 C38 93.4(11) . . . . ?
C19 C20 C37 C38 -86.3(11) . . . . ?
C20 C37 C38 N9 1.0(15) . . . . ?
C20 C37 C38 C39 -170.6(8) . . . . ?
C41 N9 C38 C37 -172.7(9) . . . . ?
C41 N9 C38 C39 0.0(9) . . . . ?
C37 C38 C39 C40 174.0(8) . . . . ?
N9 C38 C39 C40 0.8(10) . . . . ?
C37 C38 C39 C43 -5.7(13) . . . . ?
N9 C38 C39 C43 -178.9(8) . . . . ?
C38 C39 C40 C41 -1.3(10) . . . . ?
C43 C39 C40 C41 178.4(8) . . . . ?
C38 C39 C40 C45 -176.2(9) . . . . ?
C43 C39 C40 C45 3.6(16) . . . . ?
C38 N9 C41 C42 176.8(9) . . . . ?
C38 N9 C41 C40 -0.7(9) . . . . ?
C39 C40 C41 C42 -176.3(9) . . . . ?
C45 C40 C41 C42 -1.0(15) . . . . ?
C39 C40 C41 N9 1.3(10) . . . . ?
C45 C40 C41 N9 176.6(8) . . . . ?
N9 C41 C42 C70 -1.7(16) . . . . ?
C40 C41 C42 C70 175.2(9) . . . . ?
C40 C39 C43 C44 99.4(12) . . . . ?
C38 C39 C43 C44 -80.9(11) . . . . ?
C39 C40 C45 C46 -94.6(12) . . . . ?
C41 C40 C45 C46 91.1(11) . . . . ?
C54 N5 C51 C70 177.7(9) . . . . ?
Zn2 N5 C51 C70 -6.4(14) . . . . ?
C54 N5 C51 C52 -1.1(11) . . . . ?
Zn2 N5 C51 C52 174.8(7) . . . . ?
N5 C51 C52 C53 2.2(12) . . . . ?
C70 C51 C52 C53 -176.5(10) . . . . ?
N5 C51 C52 C71 177.7(10) . . . . ?
C70 C51 C52 C71 -1.0(18) . . . . ?
C51 C52 C53 C54 -2.4(11) . . . . ?
C71 C52 C53 C54 -178.2(10) . . . . ?
C51 C52 C53 C73 -178.9(10) . . . . ?
C71 C52 C53 C73 5.3(17) . . . . ?
C51 N5 C54 C55 173.1(10) . . . . ?
Zn2 N5 C54 C55 -3.2(15) . . . . ?
C51 N5 C54 C53 -0.4(11) . . . . ?
Zn2 N5 C54 C53 -176.6(7) . . . . ?
C52 C53 C54 C55 -171.7(10) . . . . ?
C73 C53 C54 C55 4.9(17) . . . . ?
C52 C53 C54 N5 1.8(12) . . . . ?
C73 C53 C54 N5 178.3(9) . . . . ?
N5 C54 C55 C56 2.7(18) . . . . ?
C53 C54 C55 C56 175.2(11) . . . . ?
C59 N6 C56 C55 179.7(10) . . . . ?
Zn2 N6 C56 C55 -7.3(14) . . . . ?
C59 N6 C56 C57 -2.1(11) . . . . ?
Zn2 N6 C56 C57 170.9(7) . . . . ?
C54 C55 C56 N6 3.0(18) . . . . ?
C54 C55 C56 C57 -175.0(11) . . . . ?
N6 C56 C57 C58 2.3(13) . . . . ?
C55 C56 C57 C58 -179.5(10) . . . . ?
N6 C56 C57 C75 -175.6(10) . . . . ?
C55 C56 C57 C75 2.6(18) . . . . ?
C56 C57 C58 C59 -1.5(12) . . . . ?
C75 C57 C58 C59 176.3(11) . . . . ?
C56 C57 C58 C77 -176.3(11) . . . . ?
C75 C57 C58 C77 1(2) . . . . ?
C56 N6 C59 C60 -179.5(10) . . . . ?
Zn2 N6 C59 C60 7.4(15) . . . . ?
C56 N6 C59 C58 1.1(11) . . . . ?
Zn2 N6 C59 C58 -171.9(6) . . . . ?
C57 C58 C59 N6 0.3(12) . . . . ?
C77 C58 C59 N6 175.5(10) . . . . ?
C57 C58 C59 C60 -179.0(10) . . . . ?
C77 C58 C59 C60 -3.8(16) . . . . ?
N6 C59 C60 C61 -1.3(17) . . . . ?
C58 C59 C60 C61 177.9(10) . . . . ?
C64 N7 C61 C60 -177.3(9) . . . . ?
Zn2 N7 C61 C60 -7.7(14) . . . . ?
C64 N7 C61 C62 0.2(11) . . . . ?
Zn2 N7 C61 C62 169.8(6) . . . . ?
C59 C60 C61 N7 1.4(16) . . . . ?
C59 C60 C61 C62 -175.8(10) . . . . ?
N7 C61 C62 C63 -0.1(11) . . . . ?
C60 C61 C62 C63 177.5(9) . . . . ?
N7 C61 C62 C79 -178.2(10) . . . . ?
C60 C61 C62 C79 -0.7(17) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C79 C62 C63 C64 178.1(11) . . . . ?
C61 C62 C63 C81 -178.4(10) . . . . ?
C79 C62 C63 C81 -0.2(18) . . . . ?
C61 N7 C64 C65 178.9(9) . . . . ?
Zn2 N7 C64 C65 9.0(13) . . . . ?
C61 N7 C64 C63 -0.3(11) . . . . ?
Zn2 N7 C64 C63 -170.1(6) . . . . ?
C62 C63 C64 N7 0.2(11) . . . . ?
C81 C63 C64 N7 178.5(9) . . . . ?
C62 C63 C64 C65 -178.9(10) . . . . ?
C81 C63 C64 C65 -0.6(16) . . . . ?
N7 C64 C65 C66 -4.9(17) . . . . ?
C63 C64 C65 C66 174.2(10) . . . . ?
C69 N8 C66 C65 -178.5(10) . . . . ?
Zn2 N8 C66 C65 0.2(14) . . . . ?
C69 N8 C66 C67 2.2(11) . . . . ?
Zn2 N8 C66 C67 -179.0(6) . . . . ?
C64 C65 C66 N8 -0.2(18) . . . . ?
C64 C65 C66 C67 179.0(10) . . . . ?
N8 C66 C67 C68 -0.2(12) . . . . ?
C65 C66 C67 C68 -179.4(10) . . . . ?
N8 C66 C67 C83 177.1(10) . . . . ?
C65 C66 C67 C83 -2.1(17) . . . . ?
C66 C67 C68 C69 -1.8(11) . . . . ?
C83 C67 C68 C69 -179.0(11) . . . . ?
C66 C67 C68 C85 172.8(9) . . . . ?
C83 C67 C68 C85 -4.3(19) . . . . ?
C66 N8 C69 C70 178.2(9) . . . . ?
Zn2 N8 C69 C70 -0.5(14) . . . . ?
C66 N8 C69 C68 -3.3(10) . . . . ?
Zn2 N8 C69 C68 178.0(6) . . . . ?
C67 C68 C69 N8 3.3(11) . . . . ?
C85 C68 C69 N8 -171.3(9) . . . . ?
C67 C68 C69 C70 -178.2(10) . . . . ?
C85 C68 C69 C70 7.2(16) . . . . ?
N8 C69 C70 C51 6.6(16) . . . . ?
C68 C69 C70 C51 -171.7(10) . . . . ?
N8 C69 C70 C42 -167.0(9) . . . . ?
C68 C69 C70 C42 14.8(15) . . . . ?
N5 C51 C70 C69 -3.2(16) . . . . ?
C52 C51 C70 C69 175.4(10) . . . . ?
N5 C51 C70 C42 170.6(9) . . . . ?
C52 C51 C70 C42 -10.8(15) . . . . ?
C41 C42 C70 C69 86.1(13) . . . . ?
C41 C42 C70 C51 -88.1(12) . . . . ?
C53 C52 C71 C72 92.2(13) . . . . ?
C51 C52 C71 C72 -82.6(14) . . . . ?
C52 C53 C73 C74 89.6(14) . . . . ?
C54 C53 C73 C74 -86.4(14) . . . . ?
C58 C57 C75 C76 -94.6(15) . . . . ?
C56 C57 C75 C76 82.8(14) . . . . ?
C57 C58 C77 C78 93.6(14) . . . . ?
C59 C58 C77 C78 -80.5(13) . . . . ?
C63 C62 C79 C80 -94.7(14) . . . . ?
C61 C62 C79 C80 83.1(15) . . . . ?
C62 C63 C81 C82 92.9(13) . . . . ?
C64 C63 C81 C82 -85.0(13) . . . . ?
C68 C67 C83 C84 -102.5(14) . . . . ?
C66 C67 C83 C84 80.8(14) . . . . ?
C67 C68 C85 C86 81.8(13) . . . . ?
C69 C68 C85 C86 -104.6(12) . . . . ?
O2 C1S C2S O1 77.1(18) . . . . ?
C3S C1S C2S O1 -83(2) . . . . ?
O2 C1S C2S C4S -71(2) . . . . ?
C3S C1S C2S C4S 129(2) . . . . ?
C1S C2S O1 Zn2 140.3(9) . . . . ?
C4S C2S O1 Zn2 -74(2) . . . . ?
C3S C1S O2 Zn1 -75(3) . . . . ?
C2S C1S O2 Zn1 130.6(14) . . . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H21B     ..H37B     .       1.39 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data 
was poor.For that, the hydrogen atoms were included in geometrically 
calculated positions and were refined according to the "riding model".
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.6 Ratio 
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the methyl group has positional disorder 
which could not be resolved.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C11      --C12      .       0.27 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the pyrrole unit has orientation disorder which 
could not be resolved.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C29 Check 
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. One of the ethyl substituents have orientation 
disorder which could not be resolved.
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01816 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of data
is relatively poor. The reported sample was the best out of several crystals 
tested.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C29      - C30      .       1.33 Ang.  
RESPONSE: One of the ethyl substituents have orientation 
disorder which could not be resolved properly.
;
# end Validation Reply Form
