# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 2127072'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C134 H136 N20 O34 Zn4'
_chemical_formula_sum            'C134 H136 N20 O34 Zn4'
_chemical_formula_weight         2832.10

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'

_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                   12.6235(7)
_cell_length_b                   13.2691(7)
_cell_length_c                   20.9836(12)
_cell_angle_alpha                75.250(5)
_cell_angle_beta                 84.917(5)
_cell_angle_gamma                66.924(5)
_cell_volume                     3126.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5813
_cell_measurement_theta_min      2.9338
_cell_measurement_theta_max      29.1260

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            19132
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10933
_reflns_number_gt                7974
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0634P)²+0.6407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10933
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 -0.29153(4) 0.05581(3) 0.15406(2) 0.03521(14) Uani 1 1 d . . . . .
Zn2 Zn -0.08045(4) 0.17720(3) 0.12759(2) 0.03363(14) Uani 1 1 d . . . . .
C1 C 0.1662(4) 0.0644(3) 0.3556(2) 0.0398(10) Uani 1 1 d . . . . .
H1A H 0.110396 0.085459 0.389603 0.048 Uiso 1 1 calc R U . . .
H1B H 0.229840 0.084842 0.361663 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2105(3) -0.0620(3) 0.36452(19) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.3009(3) -0.1162(3) 0.32679(19) 0.0337(9) Uani 1 1 d . . . . .
C4 C 0.3536(3) -0.2330(3) 0.33852(19) 0.0322(9) Uani 1 1 d . . . . .
C5 C 0.3086(3) -0.2955(3) 0.38868(19) 0.0342(9) Uani 1 1 d . . . . .
H5 H 0.341662 -0.373781 0.396861 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2169(3) -0.2465(3) 0.42702(19) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.1680(3) -0.1286(3) 0.41300(19) 0.0332(9) Uani 1 1 d . . . . .
C8 C 0.1645(4) -0.3146(3) 0.47950(19) 0.0378(9) Uani 1 1 d . . . . .
H8 H 0.128660 -0.269568 0.511793 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2537(4) -0.4272(3) 0.5169(2) 0.0510(12) Uani 1 1 d . . . . .
H9A H 0.215582 -0.466280 0.549272 0.077 Uiso 1 1 calc R U . . .
H9B H 0.292554 -0.472574 0.486388 0.077 Uiso 1 1 calc R U . . .
H9C H 0.308796 -0.413037 0.538302 0.077 Uiso 1 1 calc R U . . .
C10 C -0.0345(4) -0.0628(3) 0.4332(2) 0.0405(10) Uani 1 1 d . . . . .
H10A H -0.035753 -0.060013 0.386634 0.049 Uiso 1 1 calc R U . . .
H10B H -0.090556 0.008185 0.440326 0.049 Uiso 1 1 calc R U . . .
C11 C -0.0418(4) -0.2435(3) 0.44149(19) 0.0365(9) Uani 1 1 d . . . . .
C12 C -0.2531(4) -0.1709(4) 0.4146(2) 0.0473(11) Uani 1 1 d . . . . .
H12A H -0.299458 -0.213156 0.435947 0.057 Uiso 1 1 calc R U . . .
H12B H -0.255005 -0.121017 0.441737 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1314(3) -0.2520(3) 0.41179(19) 0.0374(9) Uani 1 1 d . . . . .
C14 C -0.1053(3) -0.3445(3) 0.3849(2) 0.0378(9) Uani 1 1 d . . . . .
C15 C 0.0028(4) -0.4290(3) 0.38909(19) 0.0372(9) Uani 1 1 d . . . . .
C16 C 0.0686(3) -0.3265(3) 0.44711(18) 0.0331(9) Uani 1 1 d . . . . .
C17 C 0.0887(3) -0.4179(3) 0.42057(18) 0.0346(9) Uani 1 1 d . . . . .
H17 H 0.162404 -0.473926 0.423943 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1162(4) -0.6387(3) 0.3988(2) 0.0556(13) Uani 1 1 d . . . . .
H18A H 0.127593 -0.698483 0.377789 0.083 Uiso 1 1 calc R U . . .
H18B H 0.187670 -0.629643 0.400262 0.083 Uiso 1 1 calc R U . . .
H18C H 0.089374 -0.656843 0.442806 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0273(4) -0.5294(3) 0.3599(2) 0.0405(10) Uani 1 1 d . . . . .
H19 H -0.044955 -0.541175 0.361407 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1980(4) -0.3246(3) 0.2852(2) 0.0436(10) Uani 1 1 d . . . . .
H20A H -0.158090 -0.273889 0.268889 0.052 Uiso 1 1 calc R U . . .
H20B H -0.277216 -0.285182 0.269679 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0562(4) -0.4983(3) 0.2875(2) 0.0370(10) Uani 1 1 d . . . . .
C22 C -0.0312(3) -0.4450(3) 0.2395(2) 0.0371(10) Uani 1 1 d . . . . .
C23 C -0.0085(4) -0.4165(3) 0.17294(19) 0.0350(9) Uani 1 1 d . . . . .
C24 C -0.1015(4) -0.3760(3) 0.1215(2) 0.0453(11) Uani 1 1 d . . . . .
H24A H -0.066458 -0.373309 0.078392 0.054 Uiso 1 1 calc R U . . .
H24B H -0.137946 -0.430057 0.128666 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1038(4) -0.4327(3) 0.1549(2) 0.0371(10) Uani 1 1 d . . . . .
C26 C 0.1953(3) -0.4873(3) 0.2004(2) 0.0351(9) Uani 1 1 d . . . . .
C27 C 0.1500(4) -0.2975(3) 0.0713(2) 0.0461(11) Uani 1 1 d . . . . .
H27A H 0.114799 -0.252529 0.103133 0.055 Uiso 1 1 calc R U . . .
H27B H 0.115267 -0.253180 0.028591 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3172(4) -0.5070(3) 0.1778(2) 0.0405(10) Uani 1 1 d . . . . .
H28 H 0.319127 -0.509442 0.131442 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4060(4) -0.6203(3) 0.2144(2) 0.0534(12) Uani 1 1 d . . . . .
H29A H 0.481475 -0.627767 0.197852 0.080 Uiso 1 1 calc R U . . .
H29B H 0.404176 -0.623384 0.260631 0.080 Uiso 1 1 calc R U . . .
H29C H 0.388115 -0.680699 0.207455 0.080 Uiso 1 1 calc R U . . .
C30 C 0.3434(3) -0.4056(3) 0.1794(2) 0.0364(9) Uani 1 1 d . . . . .
C31 C 0.3153(3) -0.3146(3) 0.1246(2) 0.0384(9) Uani 1 1 d . . . . .
C32 C 0.3372(3) -0.2185(3) 0.1234(2) 0.0355(9) Uani 1 1 d . . . . .
C33 C 0.3794(3) -0.2126(3) 0.1811(2) 0.0349(9) Uani 1 1 d . . . . .
C34 C 0.4077(3) -0.3010(3) 0.2368(2) 0.0346(9) Uani 1 1 d . . . . .
C35 C 0.3894(3) -0.3960(3) 0.2343(2) 0.0367(9) Uani 1 1 d . . . . .
H35 H 0.408777 -0.456479 0.271202 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3227(4) -0.1287(3) 0.0603(2) 0.0455(11) Uani 1 1 d . . . . .
H36A H 0.394734 -0.118144 0.050772 0.055 Uiso 1 1 calc R U . . .
H36B H 0.306815 -0.155237 0.024561 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5428(4) -0.3976(3) 0.3370(2) 0.0498(11) Uani 1 1 d . . . . .
H37A H 0.567713 -0.382837 0.374346 0.075 Uiso 1 1 calc R U . . .
H37B H 0.509162 -0.452884 0.351826 0.075 Uiso 1 1 calc R U . . .
H37C H 0.607736 -0.425441 0.309741 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4539(3) -0.2890(3) 0.2973(2) 0.0386(10) Uani 1 1 d . . . . .
H38 H 0.492848 -0.236348 0.281711 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3135(4) -0.0357(3) 0.2117(2) 0.0405(10) Uani 1 1 d . . . . .
H39A H 0.303864 0.039945 0.186961 0.049 Uiso 1 1 calc R U . . .
H39B H 0.240237 -0.043087 0.210906 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2389(4) 0.0833(3) 0.0395(2) 0.0491(11) Uani 1 1 d . . . . .
H40 H 0.304122 0.096332 0.022490 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1221(4) 0.0005(3) 0.0823(2) 0.0415(10) Uani 1 1 d . . . . .
H41 H 0.094113 -0.055879 0.099896 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1349(4) 0.1613(3) 0.0472(2) 0.0453(11) Uani 1 1 d . . . . .
H42 H 0.115926 0.238805 0.035722 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1264(4) 0.2234(3) 0.2536(2) 0.0501(12) Uani 1 1 d . . . . .
H43 H 0.173244 0.256751 0.263582 0.060 Uiso 1 1 calc R U . . .
C44 C 0.0374(3) 0.1100(3) 0.2589(2) 0.0376(9) Uani 1 1 d . . . . .
H44 H 0.012635 0.050761 0.273929 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0599(4) 0.2588(3) 0.1997(2) 0.0488(12) Uani 1 1 d . . . . .
H45 H 0.052738 0.321679 0.165519 0.059 Uiso 1 1 calc R U . . .
C46 C -0.2573(4) -0.0522(3) 0.2990(2) 0.0424(10) Uani 1 1 d . . . . .
H46 H -0.181221 -0.058365 0.298109 0.051 Uiso 1 1 calc R U . . .
C47 C -0.4177(4) -0.0734(4) 0.3326(2) 0.0555(12) Uani 1 1 d . . . . .
H47 H -0.472284 -0.095976 0.358010 0.067 Uiso 1 1 calc R U . . .
C48 C -0.4331(4) -0.0066(4) 0.2718(2) 0.0528(12) Uani 1 1 d . . . . .
H48 H -0.501736 0.026124 0.247796 0.063 Uiso 1 1 calc R U . . .
C49 C -0.1737(3) -0.1736(3) 0.1283(2) 0.0391(10) Uani 1 1 d . . . . .
H49 H -0.101815 -0.172455 0.133572 0.047 Uiso 1 1 calc R U . . .
C50 C -0.3075(4) -0.2326(3) 0.1157(2) 0.0462(11) Uani 1 1 d . . . . .
H50 H -0.345241 -0.277698 0.110355 0.055 Uiso 1 1 calc R U . . .
C51 C -0.3567(4) -0.1238(4) 0.1189(2) 0.0481(11) Uani 1 1 d . . . . .
H51 H -0.435376 -0.080747 0.116518 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1678(4) -0.5184(3) 0.2658(2) 0.0356(9) Uani 1 1 d . . . . .
H52 H 0.227338 -0.554731 0.296838 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7242(6) -0.6059(6) 0.2274(3) 0.103(2) Uani 1 1 d . . . . .
H54A H 0.752253 -0.548704 0.228348 0.154 Uiso 1 1 calc R U . . .
H54B H 0.757881 -0.639209 0.191140 0.154 Uiso 1 1 calc R U . . .
H54C H 0.641892 -0.572585 0.222131 0.154 Uiso 1 1 calc R U . . .
C55 C 0.8313(7) -0.7035(9) 0.3403(5) 0.168(5) Uani 1 1 d . . . . .
H55A H 0.850011 -0.637926 0.332089 0.252 Uiso 1 1 calc R U . . .
H55B H 0.793386 -0.711666 0.381954 0.252 Uiso 1 1 calc R U . . .
H55C H 0.900587 -0.769203 0.341338 0.252 Uiso 1 1 calc R U . . .
C56 C 0.7184(8) -0.7739(7) 0.2902(6) 0.138(4) Uani 1 1 d . . . . .
C58 C 0.4740(8) -0.6757(7) 0.4384(5) 0.127(3) Uani 1 1 d . . . . .
C60 C 0.4673(8) -0.8337(7) 0.4074(5) 0.153(4) Uani 1 1 d . . . . .
H60A H 0.504389 -0.914403 0.420168 0.229 Uiso 1 1 calc R U . . .
H60B H 0.385788 -0.811820 0.413838 0.229 Uiso 1 1 calc R U . . .
H60C H 0.481860 -0.807464 0.361728 0.229 Uiso 1 1 calc R U . . .
C61 C 0.6035(9) -0.8630(8) 0.4916(5) 0.170(4) Uani 1 1 d . . . . .
H61A H 0.616045 -0.938307 0.489524 0.255 Uiso 1 1 calc R U . . .
H61B H 0.672599 -0.849259 0.479411 0.255 Uiso 1 1 calc R U . . .
H61C H 0.583230 -0.854696 0.535706 0.255 Uiso 1 1 calc R U . . .
C112 C -0.5832(3) 0.2976(3) 0.0519(2) 0.0342(9) Uani 1 1 d . . . . .
C113 C -0.7806(3) 0.4132(3) 0.0184(2) 0.0363(9) Uani 1 1 d . . . . .
H113 H -0.858343 0.425199 0.021667 0.044 Uiso 1 1 calc R U . . .
C114 C -0.7000(3) 0.3167(3) 0.0569(2) 0.0365(9) Uani 1 1 d . . . . .
H114 H -0.724017 0.264388 0.086116 0.044 Uiso 1 1 calc R U . . .
C115 C -0.7457(3) 0.4911(3) -0.02440(19) 0.0335(9) Uani 1 1 d . . . . .
C116 C -0.6303(3) 0.4713(3) -0.0312(2) 0.0391(10) Uani 1 1 d . . . . .
H116 H -0.606738 0.522967 -0.061299 0.047 Uiso 1 1 calc R U . . .
C117 C -0.5487(3) 0.3744(3) 0.0068(2) 0.0397(10) Uani 1 1 d . . . . .
H117 H -0.470805 0.361287 0.001825 0.048 Uiso 1 1 calc R U . . .
C120 C -0.4997(4) 0.1951(3) 0.0957(2) 0.0398(10) Uani 1 1 d . . . . .
C121 C -0.8364(4) 0.5997(3) -0.0613(2) 0.0384(10) Uani 1 1 d . . . . .
N1 N 0.1125(3) 0.1287(2) 0.29116(16) 0.0378(8) Uani 1 1 d . . . . .
N2 N 0.0037(3) 0.1868(3) 0.20311(17) 0.0402(8) Uani 1 1 d . . . . .
N3 N 0.2298(3) -0.0183(3) 0.06160(16) 0.0379(8) Uani 1 1 d . . . . .
N4 N 0.0604(3) 0.1095(2) 0.07466(17) 0.0376(8) Uani 1 1 d . . . . .
N5 N -0.1904(3) -0.2641(3) 0.12188(16) 0.0376(8) Uani 1 1 d . . . . .
N6 N -0.2716(3) -0.0863(3) 0.12634(17) 0.0397(8) Uani 1 1 d . . . . .
N7 N -0.3318(3) 0.0067(3) 0.25000(17) 0.0402(8) Uani 1 1 d . . . . .
N8 N -0.3053(3) -0.1022(3) 0.35038(17) 0.0410(8) Uani 1 1 d . . . . .
N10 N 0.7547(4) -0.6911(4) 0.2878(3) 0.0728(13) Uani 1 1 d . . . . .
N11 N 0.5123(5) -0.7841(4) 0.4474(3) 0.0923(16) Uani 1 1 d . . . . .
O1 O 0.2691(3) -0.3190(2) 0.06862(13) 0.0446(7) Uani 1 1 d . . . . .
O2 O 0.1249(3) -0.3955(2) 0.08865(13) 0.0434(7) Uani 1 1 d . . . . .
O3 O -0.1457(2) -0.4212(2) 0.25849(14) 0.0441(7) Uani 1 1 d . . . . .
O4 O -0.1963(2) -0.3511(2) 0.35484(14) 0.0436(7) Uani 1 1 d . . . . .
O5 O -0.0670(2) -0.1525(2) 0.46990(13) 0.0430(7) Uani 1 1 d . . . . .
O6 O 0.0771(2) -0.0752(2) 0.45107(13) 0.0399(7) Uani 1 1 d . . . . .
O7 O 0.3421(2) -0.0486(2) 0.27755(14) 0.0390(7) Uani 1 1 d . . . . .
O8 O 0.3966(2) -0.1146(2) 0.17977(14) 0.0415(7) Uani 1 1 d . . . . .
O9 O -0.3962(2) 0.1909(2) 0.09687(15) 0.0463(7) Uani 1 1 d . . . . .
O10 O -0.5305(3) 0.1214(2) 0.12934(17) 0.0611(9) Uani 1 1 d . . . . .
O11 O -0.9360(3) 0.6071(2) -0.06519(16) 0.0542(8) Uani 1 1 d . . . . .
O12 O -0.8021(2) 0.6798(2) -0.08542(14) 0.0445(7) Uani 1 1 d . . . . .
O14 O 0.0305(3) -0.1565(3) 0.19168(18) 0.0678(10) Uani 1 1 d . . . . .
O15 O 0.0146(3) -0.1249(3) 0.2893(2) 0.0762(11) Uani 1 1 d . . . . .
O16 O 0.7465(10) -0.8501(8) 0.3530(7) 0.265(5) Uani 1 1 d . . . . .
O17 O 0.3969(5) -0.6068(4) 0.3970(3) 0.1246(18) Uani 1 1 d . . . . .
O13 O -0.1447(2) 0.0655(2) 0.15757(17) 0.0486(9) Uani 1 1 d . . . . .
H13 H -0.099(5) 0.009(4) 0.167(3) 0.073 Uiso 1 1 d . U . . .
C53 C 0.0561(4) -0.1817(3) 0.2500(2) 0.0410(10) Uani 1 1 d . . . . .
H53 H 0.129(4) -0.256(4) 0.266(2) 0.061 Uiso 1 1 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 O13 1.916(3) . ?
Zn1 O9 1.931(3) . ?
Zn1 N6 2.029(3) . ?
Zn1 N7 2.036(3) . ?
Zn2 O13 1.905(3) . ?
Zn2 O12 1.937(3) 2_465 ?
Zn2 N4 2.027(3) . ?
Zn2 N2 2.040(3) . ?
C1 N1 1.463(5) . ?
C1 C2 1.511(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.386(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.389(5) . ?
C3 O7 1.394(4) . ?
C4 C5 1.392(5) . ?
C4 C38 1.516(6) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 C8 1.517(5) . ?
C7 O6 1.395(5) . ?
C8 C16 1.518(5) . ?
C8 C9 1.535(5) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O6 1.426(5) . ?
C10 O5 1.427(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.388(5) . ?
C11 C13 1.393(5) . ?
C11 O5 1.396(5) . ?
C12 N8 1.463(5) . ?
C12 C13 1.497(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.392(6) . ?
C14 C15 1.378(6) . ?
C14 O4 1.400(5) . ?
C15 C17 1.391(5) . ?
C15 C19 1.519(5) . ?
C16 C17 1.387(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.520(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.521(6) . ?
C19 H19 0.9800 . ?
C20 O4 1.414(5) . ?
C20 O3 1.425(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C52 1.384(6) . ?
C21 C22 1.398(5) . ?
C22 C23 1.386(6) . ?
C22 O3 1.398(5) . ?
C23 C25 1.381(6) . ?
C23 C24 1.505(5) . ?
C24 N5 1.471(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O2 1.391(5) . ?
C25 C26 1.400(5) . ?
C26 C52 1.383(5) . ?
C26 C28 1.510(6) . ?
C27 O2 1.409(5) . ?
C27 O1 1.416(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.515(5) . ?
C28 C29 1.533(5) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.390(5) . ?
C30 C31 1.392(5) . ?
C31 O1 1.382(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.398(6) . ?
C32 C36 1.508(5) . ?
C33 C34 1.384(5) . ?
C33 O8 1.393(4) . ?
C34 C35 1.382(5) . ?
C34 C38 1.513(6) . ?
C35 H35 0.9300 . ?
C36 N3 1.480(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.521(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C39 O7 1.410(5) . ?
C39 O8 1.421(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C42 1.343(6) . ?
C40 N3 1.356(5) . ?
C40 H40 0.9300 . ?
C41 N4 1.320(5) . ?
C41 N3 1.335(5) . ?
C41 H41 0.9300 . ?
C42 N4 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C45 1.339(6) . ?
C43 N1 1.369(5) . ?
C43 H43 0.9300 . ?
C44 N2 1.315(5) . ?
C44 N1 1.342(5) . ?
C44 H44 0.9300 . ?
C45 N2 1.383(5) . ?
C45 H45 0.9300 . ?
C46 N7 1.318(5) . ?
C46 N8 1.344(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.336(6) . ?
C47 N8 1.376(5) . ?
C47 H47 0.9300 . ?
C48 N7 1.382(5) . ?
C48 H48 0.9300 . ?
C49 N6 1.316(5) . ?
C49 N5 1.338(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.346(6) . ?
C50 N5 1.378(5) . ?
C50 H50 0.9300 . ?
C51 N6 1.384(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 N10 1.432(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N10 1.465(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N10 1.334(9) . ?
C56 O16 1.417(13) . ?
C58 O17 1.258(9) . ?
C58 N11 1.293(8) . ?
C60 N11 1.456(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 N11 1.426(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C112 C117 1.381(5) . ?
C112 C114 1.394(5) . ?
C112 C120 1.489(5) . ?
C113 C115 1.373(5) . ?
C113 C114 1.388(5) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.376(6) . ?
C115 C121 1.511(5) . ?
C116 C117 1.391(5) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C120 O10 1.227(5) . ?
C120 O9 1.288(5) . ?
C121 O11 1.230(5) . ?
C121 O12 1.274(5) . ?
O14 C53 1.222(5) . ?
O15 C53 1.203(5) . ?
O13 H13 0.74(5) . ?
C53 H53 1.06(5) . ?

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
O13 Zn1 O9 110.28(11) . . ?
O13 Zn1 N6 109.89(13) . . ?
O9 Zn1 N6 112.66(13) . . ?
O13 Zn1 N7 104.77(13) . . ?
O9 Zn1 N7 120.51(13) . . ?
N6 Zn1 N7 97.78(13) . . ?
O13 Zn2 O12 110.45(12) . 2_465 ?
O13 Zn2 N4 106.58(13) . . ?
O12 Zn2 N4 117.97(13) 2_465 . ?
O13 Zn2 N2 110.21(13) . . ?
O12 Zn2 N2 113.48(12) 2_465 . ?
N4 Zn2 N2 97.30(14) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 117.6(3) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 O7 120.0(4) . . ?
C2 C3 O7 117.3(3) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C38 121.1(3) . . ?
C5 C4 C38 121.8(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 117.2(3) . . ?
C5 C6 C8 123.0(3) . . ?
C7 C6 C8 119.7(4) . . ?
C2 C7 O6 118.1(3) . . ?
C2 C7 C6 122.3(4) . . ?
O6 C7 C6 119.5(3) . . ?
C6 C8 C16 107.7(3) . . ?
C6 C8 C9 113.3(3) . . ?
C16 C8 C9 114.0(3) . . ?
C6 C8 H8 107.2 . . ?
C16 C8 H8 107.2 . . ?
C9 C8 H8 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C10 O5 112.8(3) . . ?
O6 C10 H10A 109.0 . . ?
O5 C10 H10A 109.0 . . ?
O6 C10 H10B 109.0 . . ?
O5 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C13 121.7(4) . . ?
C16 C11 O5 119.9(3) . . ?
C13 C11 O5 118.2(4) . . ?
N8 C12 C13 114.6(4) . . ?
N8 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N8 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C11 117.5(4) . . ?
C14 C13 C12 121.1(4) . . ?
C11 C13 C12 121.1(4) . . ?
C15 C14 C13 122.9(3) . . ?
C15 C14 O4 120.3(3) . . ?
C13 C14 O4 116.7(4) . . ?
C14 C15 C17 117.3(4) . . ?
C14 C15 C19 121.3(3) . . ?
C17 C15 C19 121.4(4) . . ?
C17 C16 C11 118.1(3) . . ?
C17 C16 C8 121.5(4) . . ?
C11 C16 C8 120.5(3) . . ?
C16 C17 C15 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C15 C17 H17 118.8 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C18 113.7(3) . . ?
C15 C19 C21 108.8(3) . . ?
C18 C19 C21 113.8(4) . . ?
C15 C19 H19 106.7 . . ?
C18 C19 H19 106.7 . . ?
C21 C19 H19 106.7 . . ?
O4 C20 O3 113.3(3) . . ?
O4 C20 H20A 108.9 . . ?
O3 C20 H20A 108.9 . . ?
O4 C20 H20B 108.9 . . ?
O3 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C52 C21 C22 116.9(4) . . ?
C52 C21 C19 122.7(4) . . ?
C22 C21 C19 120.5(4) . . ?
C23 C22 O3 118.2(3) . . ?
C23 C22 C21 122.3(4) . . ?
O3 C22 C21 119.5(4) . . ?
C25 C23 C22 117.9(4) . . ?
C25 C23 C24 120.7(4) . . ?
C22 C23 C24 121.3(4) . . ?
N5 C24 C23 113.6(3) . . ?
N5 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N5 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C23 C25 O2 117.8(4) . . ?
C23 C25 C26 122.2(4) . . ?
O2 C25 C26 120.0(4) . . ?
C52 C26 C25 117.0(4) . . ?
C52 C26 C28 122.8(4) . . ?
C25 C26 C28 120.2(4) . . ?
O2 C27 O1 114.1(3) . . ?
O2 C27 H27A 108.7 . . ?
O1 C27 H27A 108.7 . . ?
O2 C27 H27B 108.7 . . ?
O1 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C26 C28 C30 109.0(3) . . ?
C26 C28 C29 113.4(4) . . ?
C30 C28 C29 114.3(3) . . ?
C26 C28 H28 106.5 . . ?
C30 C28 H28 106.5 . . ?
C29 C28 H28 106.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.7(4) . . ?
C35 C30 C28 123.3(3) . . ?
C31 C30 C28 119.0(4) . . ?
O1 C31 C30 120.3(3) . . ?
O1 C31 C32 118.1(3) . . ?
C30 C31 C32 121.5(4) . . ?
C33 C32 C31 117.7(3) . . ?
C33 C32 C36 121.6(3) . . ?
C31 C32 C36 120.5(4) . . ?
C34 C33 O8 120.6(3) . . ?
C34 C33 C32 122.3(3) . . ?
O8 C33 C32 117.0(3) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 C38 123.1(3) . . ?
C33 C34 C38 119.4(3) . . ?
C34 C35 C30 123.1(4) . . ?
C34 C35 H35 118.5 . . ?
C30 C35 H35 118.5 . . ?
N3 C36 C32 114.4(3) . . ?
N3 C36 H36A 108.7 . . ?
C32 C36 H36A 108.7 . . ?
N3 C36 H36B 108.7 . . ?
C32 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C4 109.0(3) . . ?
C34 C38 C37 114.7(3) . . ?
C4 C38 C37 112.9(4) . . ?
C34 C38 H38 106.6 . . ?
C4 C38 H38 106.6 . . ?
C37 C38 H38 106.6 . . ?
O7 C39 O8 114.1(3) . . ?
O7 C39 H39A 108.7 . . ?
O8 C39 H39A 108.7 . . ?
O7 C39 H39B 108.7 . . ?
O8 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C42 C40 N3 106.3(4) . . ?
C42 C40 H40 126.8 . . ?
N3 C40 H40 126.8 . . ?
N4 C41 N3 111.4(3) . . ?
N4 C41 H41 124.3 . . ?
N3 C41 H41 124.3 . . ?
C40 C42 N4 109.9(3) . . ?
C40 C42 H42 125.0 . . ?
N4 C42 H42 125.0 . . ?
C45 C43 N1 107.1(3) . . ?
C45 C43 H43 126.4 . . ?
N1 C43 H43 126.4 . . ?
N2 C44 N1 110.9(3) . . ?
N2 C44 H44 124.6 . . ?
N1 C44 H44 124.6 . . ?
C43 C45 N2 108.8(4) . . ?
C43 C45 H45 125.6 . . ?
N2 C45 H45 125.6 . . ?
N7 C46 N8 111.4(3) . . ?
N7 C46 H46 124.3 . . ?
N8 C46 H46 124.3 . . ?
C48 C47 N8 106.7(4) . . ?
C48 C47 H47 126.7 . . ?
N8 C47 H47 126.7 . . ?
C47 C48 N7 109.8(4) . . ?
C47 C48 H48 125.1 . . ?
N7 C48 H48 125.1 . . ?
N6 C49 N5 111.7(3) . . ?
N6 C49 H49 124.2 . . ?
N5 C49 H49 124.2 . . ?
C51 C50 N5 106.7(3) . . ?
C51 C50 H50 126.7 . . ?
N5 C50 H50 126.7 . . ?
C50 C51 N6 109.2(4) . . ?
C50 C51 H51 125.4 . . ?
N6 C51 H51 125.4 . . ?
C26 C52 C21 123.4(4) . . ?
C26 C52 H52 118.3 . . ?
C21 C52 H52 118.3 . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N10 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 O16 108.9(9) . . ?
O17 C58 N11 124.4(8) . . ?
N11 C60 H60A 109.5 . . ?
N11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 H61A 109.5 . . ?
N11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C117 C112 C114 119.1(3) . . ?
C117 C112 C120 122.1(4) . . ?
C114 C112 C120 118.8(4) . . ?
C115 C113 C114 120.1(4) . . ?
C115 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C112 120.3(4) . . ?
C113 C114 H114 119.8 . . ?
C112 C114 H114 119.8 . . ?
C113 C115 C116 119.9(3) . . ?
C113 C115 C121 118.6(4) . . ?
C116 C115 C121 121.4(4) . . ?
C115 C116 C117 120.4(4) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C112 C117 C116 120.1(4) . . ?
C112 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
O10 C120 O9 123.1(4) . . ?
O10 C120 C112 120.7(4) . . ?
O9 C120 C112 116.1(3) . . ?
O11 C121 O12 124.5(4) . . ?
O11 C121 C115 120.2(4) . . ?
O12 C121 C115 115.3(4) . . ?
C44 N1 C43 107.0(3) . . ?
C44 N1 C1 127.3(3) . . ?
C43 N1 C1 125.7(3) . . ?
C44 N2 C45 106.1(3) . . ?
C44 N2 Zn2 125.9(2) . . ?
C45 N2 Zn2 126.3(3) . . ?
C41 N3 C40 107.6(3) . . ?
C41 N3 C36 127.1(3) . . ?
C40 N3 C36 125.3(3) . . ?
C41 N4 C42 104.8(3) . . ?
C41 N4 Zn2 125.3(3) . . ?
C42 N4 Zn2 124.8(3) . . ?
C49 N5 C50 106.8(3) . . ?
C49 N5 C24 127.0(3) . . ?
C50 N5 C24 126.2(3) . . ?
C49 N6 C51 105.7(3) . . ?
C49 N6 Zn1 125.0(2) . . ?
C51 N6 Zn1 127.3(3) . . ?
C46 N7 C48 105.4(3) . . ?
C46 N7 Zn1 125.7(3) . . ?
C48 N7 Zn1 125.5(3) . . ?
C46 N8 C47 106.8(3) . . ?
C46 N8 C12 128.2(3) . . ?
C47 N8 C12 125.0(4) . . ?
C56 N10 C54 113.0(6) . . ?
C56 N10 C55 118.8(7) . . ?
C54 N10 C55 127.6(6) . . ?
C58 N11 C61 125.1(7) . . ?
C58 N11 C60 119.9(7) . . ?
C61 N11 C60 114.9(6) . . ?
C31 O1 C27 115.1(3) . . ?
C25 O2 C27 116.6(3) . . ?
C22 O3 C20 115.4(3) . . ?
C14 O4 C20 116.5(3) . . ?
C11 O5 C10 116.2(3) . . ?
C7 O6 C10 116.0(3) . . ?
C3 O7 C39 117.6(3) . . ?
C33 O8 C39 117.1(3) . . ?
C120 O9 Zn1 114.3(2) . . ?
C121 O12 Zn2 115.9(2) . 2_465 ?
Zn2 O13 Zn1 137.11(15) . . ?
Zn2 O13 H13 110(4) . . ?
Zn1 O13 H13 111(4) . . ?
O15 C53 O14 126.9(4) . . ?
O15 C53 H53 116(2) . . ?
O14 C53 H53 116(2) . . ?

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
N1 C1 C2 C7 -118.5(4) . . . . ?
N1 C1 C2 C3 65.6(5) . . . . ?
C7 C2 C3 C4 -4.0(5) . . . . ?
C1 C2 C3 C4 172.0(3) . . . . ?
C7 C2 C3 O7 179.1(3) . . . . ?
C1 C2 C3 O7 -4.9(5) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
O7 C3 C4 C5 179.6(3) . . . . ?
C2 C3 C4 C38 -178.5(3) . . . . ?
O7 C3 C4 C38 -1.6(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C38 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C4 C5 C6 C8 177.0(3) . . . . ?
C3 C2 C7 O6 -179.8(3) . . . . ?
C1 C2 C7 O6 4.2(5) . . . . ?
C3 C2 C7 C6 3.7(5) . . . . ?
C1 C2 C7 C6 -172.3(3) . . . . ?
C5 C6 C7 C2 -2.2(5) . . . . ?
C8 C6 C7 C2 -178.5(3) . . . . ?
C5 C6 C7 O6 -178.6(3) . . . . ?
C8 C6 C7 O6 5.1(5) . . . . ?
C5 C6 C8 C16 -90.2(4) . . . . ?
C7 C6 C8 C16 85.9(4) . . . . ?
C5 C6 C8 C9 36.8(5) . . . . ?
C7 C6 C8 C9 -147.1(4) . . . . ?
C16 C11 C13 C14 -3.0(6) . . . . ?
O5 C11 C13 C14 -178.7(3) . . . . ?
C16 C11 C13 C12 171.2(4) . . . . ?
O5 C11 C13 C12 -4.5(5) . . . . ?
N8 C12 C13 C14 -68.4(5) . . . . ?
N8 C12 C13 C11 117.6(4) . . . . ?
C11 C13 C14 C15 3.0(6) . . . . ?
C12 C13 C14 C15 -171.2(4) . . . . ?
C11 C13 C14 O4 -179.6(3) . . . . ?
C12 C13 C14 O4 6.3(5) . . . . ?
C13 C14 C15 C17 -1.5(6) . . . . ?
O4 C14 C15 C17 -178.9(3) . . . . ?
C13 C14 C15 C19 179.1(4) . . . . ?
O4 C14 C15 C19 1.7(6) . . . . ?
C13 C11 C16 C17 1.7(5) . . . . ?
O5 C11 C16 C17 177.3(3) . . . . ?
C13 C11 C16 C8 179.8(3) . . . . ?
O5 C11 C16 C8 -4.6(5) . . . . ?
C6 C8 C16 C17 91.7(4) . . . . ?
C9 C8 C16 C17 -34.9(5) . . . . ?
C6 C8 C16 C11 -86.3(4) . . . . ?
C9 C8 C16 C11 147.1(4) . . . . ?
C11 C16 C17 C15 -0.2(5) . . . . ?
C8 C16 C17 C15 -178.2(3) . . . . ?
C14 C15 C17 C16 0.1(6) . . . . ?
C19 C15 C17 C16 179.4(3) . . . . ?
C14 C15 C19 C18 -146.4(4) . . . . ?
C17 C15 C19 C18 34.3(5) . . . . ?
C14 C15 C19 C21 85.7(5) . . . . ?
C17 C15 C19 C21 -93.6(4) . . . . ?
C15 C19 C21 C52 91.5(4) . . . . ?
C18 C19 C21 C52 -36.3(5) . . . . ?
C15 C19 C21 C22 -87.1(4) . . . . ?
C18 C19 C21 C22 145.1(4) . . . . ?
C52 C21 C22 C23 2.2(5) . . . . ?
C19 C21 C22 C23 -179.1(3) . . . . ?
C52 C21 C22 O3 -179.2(3) . . . . ?
C19 C21 C22 O3 -0.6(5) . . . . ?
O3 C22 C23 C25 175.4(3) . . . . ?
C21 C22 C23 C25 -6.0(5) . . . . ?
O3 C22 C23 C24 -8.3(5) . . . . ?
C21 C22 C23 C24 170.3(3) . . . . ?
C25 C23 C24 N5 -115.3(4) . . . . ?
C22 C23 C24 N5 68.6(5) . . . . ?
C22 C23 C25 O2 -174.8(3) . . . . ?
C24 C23 C25 O2 8.9(5) . . . . ?
C22 C23 C25 C26 7.0(5) . . . . ?
C24 C23 C25 C26 -169.3(3) . . . . ?
C23 C25 C26 C52 -4.1(5) . . . . ?
O2 C25 C26 C52 177.7(3) . . . . ?
C23 C25 C26 C28 177.7(3) . . . . ?
O2 C25 C26 C28 -0.6(5) . . . . ?
C52 C26 C28 C30 -89.5(4) . . . . ?
C25 C26 C28 C30 88.7(4) . . . . ?
C52 C26 C28 C29 39.1(5) . . . . ?
C25 C26 C28 C29 -142.8(4) . . . . ?
C26 C28 C30 C35 89.9(4) . . . . ?
C29 C28 C30 C35 -38.2(6) . . . . ?
C26 C28 C30 C31 -86.9(4) . . . . ?
C29 C28 C30 C31 145.0(4) . . . . ?
C35 C30 C31 O1 -179.9(3) . . . . ?
C28 C30 C31 O1 -2.9(6) . . . . ?
C35 C30 C31 C32 2.8(6) . . . . ?
C28 C30 C31 C32 179.8(4) . . . . ?
O1 C31 C32 C33 177.4(3) . . . . ?
C30 C31 C32 C33 -5.3(6) . . . . ?
O1 C31 C32 C36 -6.5(5) . . . . ?
C30 C31 C32 C36 170.8(4) . . . . ?
C31 C32 C33 C34 4.8(6) . . . . ?
C36 C32 C33 C34 -171.2(4) . . . . ?
C31 C32 C33 O8 -177.6(3) . . . . ?
C36 C32 C33 O8 6.3(5) . . . . ?
O8 C33 C34 C35 -179.4(3) . . . . ?
C32 C33 C34 C35 -1.9(6) . . . . ?
O8 C33 C34 C38 2.0(5) . . . . ?
C32 C33 C34 C38 179.5(3) . . . . ?
C33 C34 C35 C30 -0.7(6) . . . . ?
C38 C34 C35 C30 177.8(4) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
C28 C30 C35 C34 -176.6(4) . . . . ?
C33 C32 C36 N3 -69.2(5) . . . . ?
C31 C32 C36 N3 114.9(4) . . . . ?
C35 C34 C38 C4 -92.0(4) . . . . ?
C33 C34 C38 C4 86.6(4) . . . . ?
C35 C34 C38 C37 35.7(5) . . . . ?
C33 C34 C38 C37 -145.8(4) . . . . ?
C3 C4 C38 C34 -86.9(4) . . . . ?
C5 C4 C38 C34 91.8(4) . . . . ?
C3 C4 C38 C37 144.4(3) . . . . ?
C5 C4 C38 C37 -36.8(5) . . . . ?
N3 C40 C42 N4 0.6(5) . . . . ?
N1 C43 C45 N2 0.1(5) . . . . ?
N8 C47 C48 N7 0.7(6) . . . . ?
N5 C50 C51 N6 0.6(5) . . . . ?
C25 C26 C52 C21 0.1(5) . . . . ?
C28 C26 C52 C21 178.2(3) . . . . ?
C22 C21 C52 C26 0.9(5) . . . . ?
C19 C21 C52 C26 -177.8(3) . . . . ?
C115 C113 C114 C112 -0.6(6) . . . . ?
C117 C112 C114 C113 -1.9(6) . . . . ?
C120 C112 C114 C113 177.8(3) . . . . ?
C114 C113 C115 C116 2.6(6) . . . . ?
C114 C113 C115 C121 -175.0(3) . . . . ?
C113 C115 C116 C117 -2.2(6) . . . . ?
C121 C115 C116 C117 175.3(4) . . . . ?
C114 C112 C117 C116 2.4(6) . . . . ?
C120 C112 C117 C116 -177.4(4) . . . . ?
C115 C116 C117 C112 -0.3(6) . . . . ?
C117 C112 C120 O10 -170.9(4) . . . . ?
C114 C112 C120 O10 9.4(6) . . . . ?
C117 C112 C120 O9 10.7(6) . . . . ?
C114 C112 C120 O9 -169.0(4) . . . . ?
C113 C115 C121 O11 -17.0(6) . . . . ?
C116 C115 C121 O11 165.4(4) . . . . ?
C113 C115 C121 O12 161.5(4) . . . . ?
C116 C115 C121 O12 -16.1(5) . . . . ?
N2 C44 N1 C43 0.3(5) . . . . ?
N2 C44 N1 C1 177.8(4) . . . . ?
C45 C43 N1 C44 -0.2(5) . . . . ?
C45 C43 N1 C1 -177.7(4) . . . . ?
C2 C1 N1 C44 44.7(6) . . . . ?
C2 C1 N1 C43 -138.3(4) . . . . ?
N1 C44 N2 C45 -0.3(5) . . . . ?
N1 C44 N2 Zn2 165.6(3) . . . . ?
C43 C45 N2 C44 0.1(5) . . . . ?
C43 C45 N2 Zn2 -165.7(3) . . . . ?
N4 C41 N3 C40 0.2(5) . . . . ?
N4 C41 N3 C36 -177.9(4) . . . . ?
C42 C40 N3 C41 -0.5(5) . . . . ?
C42 C40 N3 C36 177.6(4) . . . . ?
C32 C36 N3 C41 -47.7(6) . . . . ?
C32 C36 N3 C40 134.5(4) . . . . ?
N3 C41 N4 C42 0.2(5) . . . . ?
N3 C41 N4 Zn2 -155.3(3) . . . . ?
C40 C42 N4 C41 -0.5(5) . . . . ?
C40 C42 N4 Zn2 155.1(3) . . . . ?
N6 C49 N5 C50 -0.4(5) . . . . ?
N6 C49 N5 C24 179.7(4) . . . . ?
C51 C50 N5 C49 -0.2(5) . . . . ?
C51 C50 N5 C24 179.7(4) . . . . ?
C23 C24 N5 C49 42.6(6) . . . . ?
C23 C24 N5 C50 -137.3(4) . . . . ?
N5 C49 N6 C51 0.7(5) . . . . ?
N5 C49 N6 Zn1 165.6(3) . . . . ?
C50 C51 N6 C49 -0.8(5) . . . . ?
C50 C51 N6 Zn1 -165.3(3) . . . . ?
N8 C46 N7 C48 0.2(5) . . . . ?
N8 C46 N7 Zn1 -159.7(3) . . . . ?
C47 C48 N7 C46 -0.6(5) . . . . ?
C47 C48 N7 Zn1 159.4(3) . . . . ?
N7 C46 N8 C47 0.2(5) . . . . ?
N7 C46 N8 C12 -177.5(4) . . . . ?
C48 C47 N8 C46 -0.6(5) . . . . ?
C48 C47 N8 C12 177.2(4) . . . . ?
C13 C12 N8 C46 -41.5(6) . . . . ?
C13 C12 N8 C47 141.2(4) . . . . ?
O16 C56 N10 C54 -176.6(8) . . . . ?
O16 C56 N10 C55 11.5(12) . . . . ?
O17 C58 N11 C61 176.7(9) . . . . ?
O17 C58 N11 C60 1.2(14) . . . . ?
C30 C31 O1 C27 79.7(4) . . . . ?
C32 C31 O1 C27 -103.0(4) . . . . ?
O2 C27 O1 C31 -97.1(4) . . . . ?
C23 C25 O2 C27 106.4(4) . . . . ?
C26 C25 O2 C27 -75.3(4) . . . . ?
O1 C27 O2 C25 95.3(4) . . . . ?
C23 C22 O3 C20 -102.7(4) . . . . ?
C21 C22 O3 C20 78.6(4) . . . . ?
O4 C20 O3 C22 -97.1(4) . . . . ?
C15 C14 O4 C20 -77.3(4) . . . . ?
C13 C14 O4 C20 105.2(4) . . . . ?
O3 C20 O4 C14 95.2(4) . . . . ?
C16 C11 O5 C10 80.9(4) . . . . ?
C13 C11 O5 C10 -103.3(4) . . . . ?
O6 C10 O5 C11 -92.7(4) . . . . ?
C2 C7 O6 C10 100.8(4) . . . . ?
C6 C7 O6 C10 -82.6(4) . . . . ?
O5 C10 O6 C7 94.0(4) . . . . ?
C4 C3 O7 C39 77.0(4) . . . . ?
C2 C3 O7 C39 -106.0(4) . . . . ?
O8 C39 O7 C3 -92.6(4) . . . . ?
C34 C33 O8 C39 -79.0(4) . . . . ?
C32 C33 O8 C39 103.4(4) . . . . ?
O7 C39 O8 C33 93.8(4) . . . . ?
O10 C120 O9 Zn1 2.0(6) . . . . ?
C112 C120 O9 Zn1 -179.6(3) . . . . ?
O11 C121 O12 Zn2 2.5(5) . . . 2_465 ?
C115 C121 O12 Zn2 -175.9(3) . . . 2_465 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10B O16 0.97 2.65 3.276(12) 122.8 1_465 yes
C10 H10A O15 0.97 2.36 3.275(6) 157.5 . yes
C12 H12B O5 0.97 2.35 2.828(5) 110.0 . yes
C27 H27A O14 0.97 2.45 3.416(6) 174.4 . yes
C41 H41 O14 0.93 2.32 3.151(5) 148.2 . yes
C42 H42 O11 0.93 2.54 3.204(5) 128.1 2_465 yes
C44 H44 O15 0.93 2.26 3.142(5) 157.7 . yes
C45 H45 O11 0.93 2.44 3.101(5) 128.3 2_465 yes
C46 H46 O15 0.93 2.28 3.183(6) 162.5 . yes
C48 H48 O7 0.93 2.50 3.087(5) 121.1 1_455 yes
C48 H48 O10 0.93 2.47 3.125(6) 127.4 . yes
C49 H49 O14 0.93 2.26 3.112(5) 152.6 . yes
C51 H51 O8 0.93 2.53 3.228(5) 132.0 1_455 yes
C51 H51 O10 0.93 2.55 3.183(5) 125.8 . yes
C54 H54B O12 0.96 2.38 3.319(8) 165.0 2 yes
O13 H13 O14 0.74(5) 2.12(5) 2.861(5) 177(6) . yes

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.070


####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 2358640'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang Ma'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C120 H104 N18 O30 Zn4, 2(C H O2), 4(C3 H7 N O)'
_chemical_formula_sum            'C134 H134 N22 O38 Zn4'
_chemical_formula_weight         2922.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6584(5)
_cell_length_b                   13.2356(5)
_cell_length_c                   21.2394(9)
_cell_angle_alpha                75.538(4)
_cell_angle_beta                 86.914(3)
_cell_angle_gamma                67.873(4)
_cell_volume                     3188.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25038
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8471
_reflns_number_total             14640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     3926
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+2.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N12-C73
 1.31 with sigma of 0.02
 O21-C73
 1.22 with sigma of 0.02
 C73-C72 \\sim C72-C71 \\sim C73-C71
 with sigma of 0.02
 N12-C72 \\sim N12-C71 \\sim N12-C73
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O11
\\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O19 \\sim O20
\\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim
N9 \\sim N11 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23
\\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55
\\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C65 \\sim C66 \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim O9 \\sim O10 \\sim C61 \\sim O18 \\sim N10
\\sim C62 \\sim C63 \\sim C64 \\sim O21 \\sim N12 \\sim C71 \\sim C72 \\sim
C73: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03 within
3.8A
4. Others
 Fixed Sof: O16(0.5) O17(0.5) O19(0.5) O20(0.5) N9(0.5) N11(0.5) C54(0.5)
 C55(0.5) C56(0.5) H56(0.5) C57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5)
 C65(0.5) C66(0.5) H66(0.5) C67(0.5) H67(0.5) C68(0.5) C69(0.5) C70(0.5)
 H70(0.5)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C32(H32), C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C28(H28A,H28B), C31(H31A,H31B), C34(H34A,H34B), C37(H37A,
 H37B), C41(H41A,H41B), C45(H45A,H45B), C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C18(H18), C24(H24), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C56(H56), C58(H58), C59(H59), C66(H66), C67(H67), C70(H70), C61(H61),
 C62(H62), C73(H73)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79422(5) 0.44379(5) 0.84352(3) 0.04579(19) Uani 1 1 d . . . . .
Zn2 Zn 0.58498(5) 0.32172(5) 0.86868(3) 0.04186(18) Uani 1 1 d . . . . .
O1 O 0.4147(3) 0.5775(3) 0.54831(18) 0.0521(8) Uani 1 1 d . U . . .
O2 O 0.5579(3) 0.6548(3) 0.52938(18) 0.0524(8) Uani 1 1 d . U . . .
O3 O 0.6985(3) 0.8502(3) 0.64382(18) 0.0490(8) Uani 1 1 d . U . . .
O4 O 0.6548(3) 0.9175(3) 0.73937(18) 0.0484(8) Uani 1 1 d . U . . .
O5 O 0.3899(3) 0.8979(3) 0.90610(18) 0.0542(9) Uani 1 1 d . U . . .
O6 O 0.2480(3) 0.8196(3) 0.92562(19) 0.0562(9) Uani 1 1 d . U . . .
O7 O 0.1148(3) 0.6117(3) 0.8171(2) 0.0537(8) Uani 1 1 d . U . . .
O8 O 0.1614(3) 0.5478(3) 0.7204(2) 0.0514(8) Uani 1 1 d . U . . .
O11 O 0.6478(3) 0.4346(3) 0.8391(2) 0.0590(10) Uani 1 1 d . U . . .
O12 O 0.6988(4) 0.1790(3) 0.9126(2) 0.0672(10) Uani 1 1 d . U . . .
O13 O 0.5667(5) 0.1023(4) 0.9336(3) 0.0875(15) Uani 1 1 d . U . . .
O14 O 1.0954(4) -0.3093(4) 1.0957(3) 0.0836(12) Uani 1 1 d . U . . .
O15 O 0.9597(6) -0.3752(6) 1.1349(4) 0.122(2) Uani 1 1 d . U . . .
O16 O 0.9727(11) 0.0323(10) 0.9026(6) 0.102(3) Uani 0.5 1 d . U P A 1
O17 O 0.8551(11) 0.0004(10) 0.8484(6) 0.105(3) Uani 0.5 1 d . U P A 1
O19 O 0.7610(14) -0.2271(14) 1.1366(8) 0.143(4) Uani 0.5 1 d . U P A 2
O20 O 0.8856(14) -0.3588(13) 1.0901(9) 0.140(4) Uani 0.5 1 d . U P A 2
N1 N 0.3875(4) 0.3711(3) 0.7062(2) 0.0464(9) Uani 1 1 d . U . . .
N2 N 0.4990(4) 0.3132(4) 0.7932(2) 0.0521(10) Uani 1 1 d . U . . .
N3 N 0.8011(4) 0.6032(4) 0.6495(2) 0.0490(10) Uani 1 1 d . U . . .
N4 N 0.8309(4) 0.4946(4) 0.7496(2) 0.0498(10) Uani 1 1 d . U . . .
N5 N 0.7024(4) 0.7611(4) 0.8749(2) 0.0471(9) Uani 1 1 d . U . . .
N6 N 0.7784(4) 0.5839(4) 0.8716(2) 0.0512(10) Uani 1 1 d . U . . .
N7 N 0.2853(4) 0.5174(4) 0.9351(2) 0.0511(10) Uani 1 1 d . U . . .
N8 N 0.4484(4) 0.3891(4) 0.9204(2) 0.0496(10) Uani 1 1 d . U . . .
N9 N 0.9001(11) -0.0015(9) 0.9001(7) 0.0726(18) Uani 0.5 1 d . U P A 1
N11 N 0.8336(12) -0.2662(11) 1.1044(7) 0.0857(19) Uani 0.5 1 d . U P A 2
C1 C 0.1490(4) 0.7316(4) 0.6593(3) 0.0452(10) Uani 1 1 d . U . . .
C2 C 0.1985(4) 0.6159(4) 0.6721(3) 0.0459(10) Uani 1 1 d . U . . .
C3 C 0.2875(5) 0.5628(4) 0.6340(3) 0.0450(10) Uani 1 1 d . U . . .
C4 C 0.3271(5) 0.6294(4) 0.5861(3) 0.0449(10) Uani 1 1 d . U . . .
C5 C 0.2798(5) 0.7471(4) 0.5720(3) 0.0438(10) Uani 1 1 d . U . . .
C6 C 0.1910(4) 0.7955(4) 0.6093(3) 0.0461(10) Uani 1 1 d . U . . .
H6 H 0.157968 0.873610 0.600793 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4278(5) 0.8274(4) 0.5523(3) 0.0445(10) Uani 1 1 d . U . . .
C8 C 0.5368(5) 0.7449(4) 0.5583(3) 0.0443(10) Uani 1 1 d . U . . .
C9 C 0.6275(5) 0.7520(5) 0.5876(3) 0.0469(10) Uani 1 1 d . U . . .
C10 C 0.6065(4) 0.8427(4) 0.6144(3) 0.0447(10) Uani 1 1 d . U . . .
C11 C 0.5005(4) 0.9281(4) 0.6095(3) 0.0425(10) Uani 1 1 d . U . . .
C12 C 0.4109(5) 0.9181(4) 0.5784(2) 0.0431(10) Uani 1 1 d . U . . .
H12 H 0.338399 0.974018 0.575114 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4536(4) 0.9961(4) 0.7093(3) 0.0415(9) Uani 1 1 d . U . . .
C14 C 0.5420(4) 0.9430(4) 0.7570(3) 0.0434(9) Uani 1 1 d . U . . .
C15 C 0.5221(5) 0.9146(4) 0.8229(3) 0.0447(10) Uani 1 1 d . U . . .
C16 C 0.4101(5) 0.9320(4) 0.8404(3) 0.0460(10) Uani 1 1 d . U . . .
C17 C 0.3186(5) 0.9861(4) 0.7948(3) 0.0445(10) Uani 1 1 d . U . . .
C18 C 0.3425(5) 1.0165(4) 0.7302(3) 0.0429(10) Uani 1 1 d . U . . .
H18 H 0.282080 1.052108 0.699290 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1713(4) 0.9038(4) 0.8155(3) 0.0453(10) Uani 1 1 d . U . . .
C20 C 0.2003(5) 0.8130(4) 0.8701(3) 0.0491(11) Uani 1 1 d . U . . .
C21 C 0.1788(4) 0.7158(4) 0.8728(3) 0.0503(11) Uani 1 1 d . U . . .
C22 C 0.1340(4) 0.7091(4) 0.8159(3) 0.0479(10) Uani 1 1 d . U . . .
C23 C 0.1027(4) 0.7984(4) 0.7604(3) 0.0458(10) Uani 1 1 d . U . . .
C24 C 0.1221(4) 0.8940(4) 0.7613(3) 0.0480(10) Uani 1 1 d . U . . .
H24 H 0.101601 0.953915 0.724409 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5274(5) 0.5657(5) 0.5655(3) 0.0511(11) Uani 1 1 d . U . . .
H25A H 0.532054 0.562317 0.611465 0.061 Uiso 1 1 calc R U . . .
H25B H 0.581758 0.495239 0.558398 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3290(5) 0.8162(5) 0.5206(3) 0.0494(11) Uani 1 1 d . U . . .
H26 H 0.361736 0.772103 0.488606 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2423(6) 0.9280(5) 0.4839(3) 0.0630(16) Uani 1 1 d . U . . .
H27A H 0.181615 0.915540 0.465860 0.094 Uiso 1 1 calc R U . . .
H27B H 0.278524 0.963439 0.449463 0.094 Uiso 1 1 calc R U . . .
H27C H 0.211640 0.975701 0.513184 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7025(5) 0.8235(5) 0.7129(3) 0.0506(10) Uani 1 1 d . U . . .
H28A H 0.662218 0.773208 0.728634 0.061 Uiso 1 1 calc R U . . .
H28B H 0.781444 0.783495 0.728698 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4797(5) 1.0273(4) 0.6382(3) 0.0457(10) Uani 1 1 d . U . . .
H29 H 0.552153 1.038388 0.637166 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3916(6) 1.1375(5) 0.5992(3) 0.0598(15) Uani 1 1 d . U . . .
H30A H 0.413277 1.152200 0.554850 0.090 Uiso 1 1 calc R U . . .
H30B H 0.388029 1.197879 0.617641 0.090 Uiso 1 1 calc R U . . .
H30C H 0.318163 1.131651 0.600631 0.090 Uiso 1 1 calc R U . . .
C31 C 0.3666(5) 0.7991(5) 0.9251(3) 0.0556(12) Uani 1 1 d . U . . .
H31A H 0.400645 0.758171 0.968360 0.067 Uiso 1 1 calc R U . . .
H31B H 0.402235 0.751830 0.895615 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1977(5) 1.0062(4) 0.8162(3) 0.0500(11) Uani 1 1 d . U . . .
H32 H 0.196573 1.010471 0.861675 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1097(5) 1.1177(5) 0.7777(3) 0.0645(16) Uani 1 1 d . U . . .
H33A H 0.133973 1.178054 0.778146 0.097 Uiso 1 1 calc R U . . .
H33B H 0.037035 1.130838 0.797156 0.097 Uiso 1 1 calc R U . . .
H33C H 0.102871 1.114192 0.733544 0.097 Uiso 1 1 calc R U . . .
C34 C 0.1949(5) 0.5346(5) 0.7856(3) 0.0523(10) Uani 1 1 d . U . . .
H34A H 0.206438 0.458656 0.810266 0.063 Uiso 1 1 calc R U . . .
H34B H 0.267314 0.543828 0.785840 0.063 Uiso 1 1 calc R U . . .
C35 C 0.0521(4) 0.7867(4) 0.7004(3) 0.0502(11) Uani 1 1 d . U . . .
H35 H 0.013752 0.733733 0.716044 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0383(5) 0.8959(5) 0.6618(4) 0.0647(16) Uani 1 1 d . U . . .
H36A H -0.004512 0.950835 0.645917 0.097 Uiso 1 1 calc R U . . .
H36B H -0.099181 0.923798 0.689452 0.097 Uiso 1 1 calc R U . . .
H36C H -0.067927 0.881588 0.625671 0.097 Uiso 1 1 calc R U . . .
C37 C 0.3309(5) 0.4358(4) 0.6429(3) 0.0516(11) Uani 1 1 d . U . . .
H37A H 0.266962 0.415078 0.637023 0.062 Uiso 1 1 calc R U . . .
H37B H 0.383958 0.415583 0.609250 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4621(5) 0.3908(4) 0.7389(3) 0.0499(11) Uani 1 1 d . U . . .
H38 H 0.484784 0.451692 0.724833 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4447(5) 0.2395(5) 0.7958(3) 0.0574(12) Uani 1 1 d . U . . .
H39 H 0.454285 0.175617 0.829221 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3763(5) 0.2744(5) 0.7429(3) 0.0566(12) Uani 1 1 d . U . . .
H40 H 0.329856 0.240067 0.732657 0.068 Uiso 1 1 calc R U . . .
C41 C 0.7487(5) 0.6680(5) 0.5863(3) 0.0561(12) Uani 1 1 d . U . . .
H41A H 0.747724 0.616648 0.561008 0.067 Uiso 1 1 calc R U . . .
H41B H 0.795443 0.708557 0.564326 0.067 Uiso 1 1 calc R U . . .
C42 C 0.9146(5) 0.5729(5) 0.6680(3) 0.0572(12) Uani 1 1 d . U . . .
H42 H 0.968871 0.594058 0.643041 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9308(5) 0.5080(5) 0.7280(3) 0.0579(13) Uani 1 1 d . U . . .
H43 H 0.999670 0.476121 0.752214 0.070 Uiso 1 1 calc R U . . .
C44 C 0.7552(5) 0.5537(5) 0.7000(3) 0.0499(11) Uani 1 1 d . U . . .
H44 H 0.679534 0.559937 0.700506 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6170(5) 0.8744(5) 0.8735(3) 0.0524(11) Uani 1 1 d . U . . .
H45A H 0.655170 0.927405 0.865374 0.063 Uiso 1 1 calc R U . . .
H45B H 0.584525 0.873683 0.915958 0.063 Uiso 1 1 calc R U . . .
C46 C 0.8178(5) 0.7290(5) 0.8836(3) 0.0569(12) Uani 1 1 d . U . . .
H46 H 0.856368 0.773443 0.889968 0.068 Uiso 1 1 calc R U . . .
C47 C 0.6818(5) 0.6730(4) 0.8680(3) 0.0479(10) Uani 1 1 d . U . . .
H47 H 0.609487 0.673609 0.861560 0.058 Uiso 1 1 calc R U . . .
C48 C 0.8647(5) 0.6199(5) 0.8813(3) 0.0581(13) Uani 1 1 d . U . . .
H48 H 0.942290 0.575965 0.885502 0.070 Uiso 1 1 calc R U . . .
C49 C 0.1954(5) 0.6271(5) 0.9348(3) 0.0563(12) Uani 1 1 d . U . . .
H49A H 0.213263 0.654074 0.969781 0.068 Uiso 1 1 calc R U . . .
H49B H 0.123896 0.616489 0.944197 0.068 Uiso 1 1 calc R U . . .
C50 C 0.2788(5) 0.4167(5) 0.9616(3) 0.0597(13) Uani 1 1 d . U . . .
H50 H 0.216765 0.404362 0.982660 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3878(5) 0.4975(5) 0.9105(3) 0.0548(12) Uani 1 1 d . U . . .
H51 H 0.413563 0.553515 0.888853 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3776(5) 0.3371(5) 0.9523(3) 0.0567(13) Uani 1 1 d . U . . .
H52 H 0.395371 0.259791 0.965232 0.068 Uiso 1 1 calc R U . . .
C53 C 0.6673(7) 0.0966(5) 0.9355(3) 0.0687(13) Uani 1 1 d . U . . .
C54 C 0.7468(14) -0.0167(15) 0.9739(11) 0.0621(19) Uani 0.5 1 d . U P A 1
C55 C 0.8580(14) -0.0507(12) 0.9610(8) 0.0651(18) Uani 0.5 1 d . U P A 1
C56 C 0.9428(14) -0.1465(13) 1.0034(10) 0.0662(18) Uani 0.5 1 d . U P A 1
H56 H 1.020717 -0.167473 0.997166 0.079 Uiso 0.5 1 calc R U P A 1
C57 C 0.8996(14) -0.2028(11) 1.0526(8) 0.0556(17) Uani 0.5 1 d . U P A 1
C58 C 0.7873(13) -0.1780(14) 1.0632(9) 0.0652(19) Uani 0.5 1 d . U P A 1
H58 H 0.763230 -0.223501 1.096839 0.078 Uiso 0.5 1 calc R U P A 1
C59 C 0.7090(13) -0.0830(13) 1.0226(9) 0.0644(19) Uani 0.5 1 d . U P A 1
H59 H 0.631184 -0.064289 1.028293 0.077 Uiso 0.5 1 calc R U P A 1
C60 C 0.9970(7) -0.3049(6) 1.0957(4) 0.0813(16) Uani 1 1 d . U . . .
C65 C 0.9432(14) -0.1935(14) 1.0447(10) 0.072(2) Uani 0.5 1 d . U P A 2
C66 C 0.9708(15) -0.1201(12) 0.9962(9) 0.075(2) Uani 0.5 1 d . U P A 2
H66 H 1.046855 -0.135269 0.986395 0.090 Uiso 0.5 1 calc R U P A 2
C67 C 0.8865(14) -0.0230(12) 0.9613(9) 0.070(2) Uani 0.5 1 d . U P A 2
H67 H 0.907771 0.029472 0.931121 0.084 Uiso 0.5 1 calc R U P A 2
C68 C 0.7743(16) -0.0021(15) 0.9697(11) 0.067(2) Uani 0.5 1 d . U P A 2
C69 C 0.8227(17) -0.1688(15) 1.0524(10) 0.0734(19) Uani 0.5 1 d . U P A 2
C70 C 0.7509(14) -0.0819(15) 1.0171(10) 0.0701(19) Uani 0.5 1 d . U P A 2
H70 H 0.674391 -0.070292 1.023447 0.084 Uiso 0.5 1 calc R U P A 2
O9 O 0.4744(4) 0.6580(4) 0.8053(2) 0.0729(12) Uani 1 1 d . U . . .
O10 O 0.4850(4) 0.6256(4) 0.7088(3) 0.0744(12) Uani 1 1 d . U . . .
C61 C 0.4461(4) 0.6820(4) 0.7472(3) 0.0470(12) Uani 1 1 d . U . . .
H61 H 0.388171 0.751602 0.731096 0.056 Uiso 1 1 calc R U . . .
O18 O 0.1101(6) 1.1025(5) 0.6010(4) 0.121(2) Uani 1 1 d . U . . .
N10 N 0.0031(7) 1.2828(6) 0.5493(4) 0.103(2) Uani 1 1 d . U . . .
C62 C 0.0404(9) 1.1732(8) 0.5582(6) 0.114(3) Uani 1 1 d . U . . .
H62 H 0.011417 1.146185 0.529530 0.137 Uiso 1 1 calc R U . . .
C63 C 0.0473(11) 1.3295(9) 0.5907(6) 0.144(4) Uani 1 1 d . U . . .
H63A H 0.096558 1.269793 0.624484 0.216 Uiso 1 1 calc R U . . .
H63B H -0.014757 1.378900 0.609833 0.216 Uiso 1 1 calc R U . . .
H63C H 0.089733 1.371017 0.565510 0.216 Uiso 1 1 calc R U . . .
C64 C -0.0801(12) 1.3608(10) 0.5013(7) 0.158(4) Uani 1 1 d . U . . .
H64A H -0.051780 1.415849 0.476475 0.237 Uiso 1 1 calc R U . . .
H64B H -0.148360 1.397684 0.521781 0.237 Uiso 1 1 calc R U . . .
H64C H -0.096907 1.322089 0.472913 0.237 Uiso 1 1 calc R U . . .
O21 O 0.7577(10) 0.3578(10) 0.6264(6) 0.218(5) Uani 1 1 d D U . . .
N12 N 0.7499(7) 0.2011(6) 0.7032(4) 0.1063(19) Uani 1 1 d D U . . .
C71 C 0.6781(10) 0.1833(10) 0.6678(6) 0.135(3) Uani 1 1 d D U . . .
H71A H 0.719130 0.120135 0.650042 0.203 Uiso 1 1 calc R U . . .
H71B H 0.643389 0.249033 0.633057 0.203 Uiso 1 1 calc R U . . .
H71C H 0.619994 0.167981 0.694902 0.203 Uiso 1 1 calc R U . . .
C72 C 0.7852(11) 0.1182(11) 0.7650(6) 0.167(4) Uani 1 1 d D U . . .
H72A H 0.722502 0.130141 0.793438 0.251 Uiso 1 1 calc R U . . .
H72B H 0.847843 0.125513 0.784444 0.251 Uiso 1 1 calc R U . . .
H72C H 0.808709 0.044011 0.758055 0.251 Uiso 1 1 calc R U . . .
C73 C 0.7831(9) 0.2853(9) 0.6921(6) 0.133(3) Uani 1 1 d D U . . .
H73 H 0.820609 0.298300 0.723844 0.159 Uiso 1 1 calc R U . . .
H11 H 0.615(9) 0.484(9) 0.810(5) 0.15(4) Uiso 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 O11 1.912(4) . ?
Zn1 O14 1.990(5) 2_757 ?
Zn1 N4 2.028(5) . ?
Zn1 N6 2.024(4) . ?
Zn2 O11 1.906(4) . ?
Zn2 O12 1.930(4) . ?
Zn2 N2 2.035(5) . ?
Zn2 N8 2.028(4) . ?
O1 C4 1.396(7) . ?
O1 C25 1.433(7) . ?
O2 C8 1.406(6) . ?
O2 C25 1.409(7) . ?
O3 C10 1.397(6) . ?
O3 C28 1.420(7) . ?
O4 C14 1.390(6) . ?
O4 C28 1.405(6) . ?
O5 C16 1.396(7) . ?
O5 C31 1.404(7) . ?
O6 C20 1.389(7) . ?
O6 C31 1.422(7) . ?
O7 C22 1.393(6) . ?
O7 C34 1.415(7) . ?
O8 C2 1.376(7) . ?
O8 C34 1.419(7) . ?
O11 H11 0.77(11) . ?
O12 C53 1.276(9) . ?
O13 C53 1.249(9) . ?
O14 C60 1.225(9) . ?
O15 C60 1.298(10) . ?
O16 N9 1.172(15) . ?
O17 N9 1.254(16) . ?
O19 N11 1.154(18) . ?
O20 N11 1.259(19) . ?
N1 C37 1.456(7) . ?
N1 C38 1.338(7) . ?
N1 C40 1.376(7) . ?
N2 C38 1.307(7) . ?
N2 C39 1.379(7) . ?
N3 C41 1.439(7) . ?
N3 C42 1.388(7) . ?
N3 C44 1.336(7) . ?
N4 C43 1.381(7) . ?
N4 C44 1.331(7) . ?
N5 C45 1.476(7) . ?
N5 C46 1.368(7) . ?
N5 C47 1.329(7) . ?
N6 C47 1.330(7) . ?
N6 C48 1.388(7) . ?
N7 C49 1.468(7) . ?
N7 C50 1.344(7) . ?
N7 C51 1.327(7) . ?
N8 C51 1.314(7) . ?
N8 C52 1.381(7) . ?
N9 C55 1.47(2) . ?
N11 C69 1.44(2) . ?
C1 C2 1.378(7) . ?
C1 C6 1.398(8) . ?
C1 C35 1.526(8) . ?
C2 C3 1.417(8) . ?
C3 C4 1.376(8) . ?
C3 C37 1.523(7) . ?
C4 C5 1.399(7) . ?
C5 C6 1.385(8) . ?
C5 C26 1.508(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(7) . ?
C7 C12 1.385(7) . ?
C7 C26 1.523(8) . ?
C8 C9 1.379(8) . ?
C9 C10 1.387(7) . ?
C9 C41 1.523(7) . ?
C10 C11 1.379(7) . ?
C11 C12 1.406(7) . ?
C11 C29 1.512(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(7) . ?
C13 C18 1.398(7) . ?
C13 C29 1.516(8) . ?
C14 C15 1.391(8) . ?
C15 C16 1.393(8) . ?
C15 C45 1.502(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.382(8) . ?
C17 C32 1.517(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(8) . ?
C19 C24 1.395(8) . ?
C19 C32 1.516(8) . ?
C20 C21 1.399(8) . ?
C21 C22 1.398(8) . ?
C21 C49 1.494(8) . ?
C22 C23 1.395(7) . ?
C23 C24 1.382(7) . ?
C23 C35 1.522(8) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9800 . ?
C26 C27 1.515(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.525(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C33 1.532(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9800 . ?
C35 C36 1.528(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.331(8) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C43 1.323(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C48 1.352(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C52 1.341(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.51(2) . ?
C53 C68 1.54(2) . ?
C54 C55 1.34(2) . ?
C54 C59 1.37(3) . ?
C55 C56 1.44(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.34(2) . ?
C57 C58 1.35(2) . ?
C57 C60 1.560(17) . ?
C58 H58 0.9300 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9300 . ?
C60 C65 1.53(2) . ?
C65 C66 1.36(3) . ?
C65 C69 1.44(2) . ?
C66 H66 0.9300 . ?
C66 C67 1.38(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.35(2) . ?
C68 C70 1.37(3) . ?
C69 C70 1.25(2) . ?
C70 H70 0.9300 . ?
O9 C61 1.233(7) . ?
O10 C61 1.202(7) . ?
C61 H61 0.9300 . ?
O18 C62 1.233(11) . ?
N10 C62 1.312(11) . ?
N10 C63 1.432(12) . ?
N10 C64 1.410(12) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O21 C73 1.454(12) . ?
N12 C71 1.329(10) . ?
N12 C72 1.450(11) . ?
N12 C73 1.299(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9300 . ?

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
O11 Zn1 O14 112.4(2) . 2_757 ?
O11 Zn1 N4 104.99(19) . . ?
O11 Zn1 N6 109.89(18) . . ?
O14 Zn1 N4 121.2(2) 2_757 . ?
O14 Zn1 N6 109.4(2) 2_757 . ?
N6 Zn1 N4 97.72(19) . . ?
O11 Zn2 O12 112.09(19) . . ?
O11 Zn2 N2 109.3(2) . . ?
O11 Zn2 N8 105.95(19) . . ?
O12 Zn2 N2 113.81(18) . . ?
O12 Zn2 N8 116.53(19) . . ?
N8 Zn2 N2 98.03(19) . . ?
C4 O1 C25 116.4(4) . . ?
C8 O2 C25 115.8(4) . . ?
C10 O3 C28 115.7(4) . . ?
C14 O4 C28 115.9(4) . . ?
C16 O5 C31 116.5(4) . . ?
C20 O6 C31 116.2(4) . . ?
C22 O7 C34 116.2(4) . . ?
C2 O8 C34 117.4(4) . . ?
Zn1 O11 H11 104(9) . . ?
Zn2 O11 Zn1 136.3(2) . . ?
Zn2 O11 H11 117(9) . . ?
C53 O12 Zn2 118.3(4) . . ?
C60 O14 Zn1 115.4(5) . 2_757 ?
C38 N1 C37 127.6(5) . . ?
C38 N1 C40 106.8(5) . . ?
C40 N1 C37 125.6(4) . . ?
C38 N2 Zn2 126.1(4) . . ?
C38 N2 C39 106.2(5) . . ?
C39 N2 Zn2 125.9(4) . . ?
C42 N3 C41 125.5(5) . . ?
C44 N3 C41 128.1(5) . . ?
C44 N3 C42 106.2(5) . . ?
C43 N4 Zn1 126.3(4) . . ?
C44 N4 Zn1 126.0(4) . . ?
C44 N4 C43 104.7(5) . . ?
C46 N5 C45 125.2(5) . . ?
C47 N5 C45 126.7(5) . . ?
C47 N5 C46 108.1(4) . . ?
C47 N6 Zn1 125.0(4) . . ?
C47 N6 C48 105.4(5) . . ?
C48 N6 Zn1 127.6(4) . . ?
C50 N7 C49 125.5(5) . . ?
C51 N7 C49 127.7(5) . . ?
C51 N7 C50 106.7(5) . . ?
C51 N8 Zn2 124.4(4) . . ?
C51 N8 C52 104.9(5) . . ?
C52 N8 Zn2 126.7(4) . . ?
O16 N9 O17 124.7(15) . . ?
O16 N9 C55 118.8(14) . . ?
O17 N9 C55 116.5(13) . . ?
O19 N11 O20 139.5(18) . . ?
O19 N11 C69 100.7(15) . . ?
O20 N11 C69 114.4(16) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 C35 119.7(5) . . ?
C6 C1 C35 121.7(5) . . ?
O8 C2 C1 121.7(5) . . ?
O8 C2 C3 117.5(4) . . ?
C1 C2 C3 120.7(5) . . ?
C2 C3 C37 120.1(5) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 C37 121.3(5) . . ?
O1 C4 C5 118.9(5) . . ?
C3 C4 O1 118.6(4) . . ?
C3 C4 C5 122.5(5) . . ?
C4 C5 C26 120.4(5) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 C26 122.3(5) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.6(5) . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C26 121.0(5) . . ?
C12 C7 C8 117.9(5) . . ?
C12 C7 C26 121.1(5) . . ?
C7 C8 O2 119.2(5) . . ?
C9 C8 O2 118.4(5) . . ?
C9 C8 C7 122.3(5) . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 C41 121.3(5) . . ?
C10 C9 C41 120.5(5) . . ?
C9 C10 O3 118.0(5) . . ?
C11 C10 O3 119.5(5) . . ?
C11 C10 C9 122.3(5) . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 C29 121.6(5) . . ?
C12 C11 C29 120.8(5) . . ?
C7 C12 C11 121.8(5) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C18 117.1(5) . . ?
C14 C13 C29 120.3(5) . . ?
C18 C13 C29 122.6(5) . . ?
O4 C14 C13 120.0(5) . . ?
O4 C14 C15 117.7(5) . . ?
C15 C14 C13 122.3(5) . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 C45 120.8(5) . . ?
C16 C15 C45 121.2(5) . . ?
C15 C16 O5 118.4(5) . . ?
C15 C16 C17 121.9(5) . . ?
C17 C16 O5 119.7(5) . . ?
C16 C17 C32 120.2(5) . . ?
C18 C17 C16 117.9(5) . . ?
C18 C17 C32 121.9(5) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.7(5) . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C24 117.5(5) . . ?
C20 C19 C32 119.6(5) . . ?
C24 C19 C32 122.9(5) . . ?
O6 C20 C19 119.5(5) . . ?
O6 C20 C21 117.8(5) . . ?
C19 C20 C21 122.7(5) . . ?
C20 C21 C49 121.3(6) . . ?
C22 C21 C20 117.0(5) . . ?
C22 C21 C49 121.5(5) . . ?
O7 C22 C21 117.8(5) . . ?
O7 C22 C23 120.0(5) . . ?
C23 C22 C21 122.1(5) . . ?
C22 C23 C35 119.6(5) . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 C35 122.0(5) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 C19 122.2(5) . . ?
C23 C24 H24 118.9 . . ?
O1 C25 H25A 109.0 . . ?
O1 C25 H25B 109.0 . . ?
O2 C25 O1 112.8(4) . . ?
O2 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C5 C26 C7 108.0(4) . . ?
C5 C26 H26 106.9 . . ?
C5 C26 C27 114.4(5) . . ?
C7 C26 H26 106.9 . . ?
C27 C26 C7 113.4(5) . . ?
C27 C26 H26 106.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 108.7 . . ?
O3 C28 H28B 108.7 . . ?
O4 C28 O3 114.2(5) . . ?
O4 C28 H28A 108.7 . . ?
O4 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C11 C29 C13 108.8(4) . . ?
C11 C29 H29 106.6 . . ?
C11 C29 C30 113.9(5) . . ?
C13 C29 H29 106.6 . . ?
C13 C29 C30 113.8(5) . . ?
C30 C29 H29 106.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 O6 113.4(4) . . ?
O5 C31 H31A 108.9 . . ?
O5 C31 H31B 108.9 . . ?
O6 C31 H31A 108.9 . . ?
O6 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C17 C32 H32 106.9 . . ?
C17 C32 C33 113.2(5) . . ?
C19 C32 C17 108.5(4) . . ?
C19 C32 H32 106.9 . . ?
C19 C32 C33 114.0(5) . . ?
C33 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 O8 113.8(4) . . ?
O7 C34 H34A 108.8 . . ?
O7 C34 H34B 108.8 . . ?
O8 C34 H34A 108.8 . . ?
O8 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C1 C35 H35 106.6 . . ?
C1 C35 C36 113.4(5) . . ?
C23 C35 C1 109.0(4) . . ?
C23 C35 H35 106.6 . . ?
C23 C35 C36 114.2(5) . . ?
C36 C35 H35 106.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C3 113.9(4) . . ?
N1 C37 H37A 108.8 . . ?
N1 C37 H37B 108.8 . . ?
C3 C37 H37A 108.8 . . ?
C3 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N1 C38 H38 124.5 . . ?
N2 C38 N1 111.0(5) . . ?
N2 C38 H38 124.5 . . ?
N2 C39 H39 125.5 . . ?
C40 C39 N2 109.0(5) . . ?
C40 C39 H39 125.5 . . ?
N1 C40 H40 126.5 . . ?
C39 C40 N1 106.9(5) . . ?
C39 C40 H40 126.5 . . ?
N3 C41 C9 114.4(5) . . ?
N3 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
C9 C41 H41A 108.7 . . ?
C9 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N3 C42 H42 126.5 . . ?
C43 C42 N3 107.0(5) . . ?
C43 C42 H42 126.5 . . ?
N4 C43 H43 124.8 . . ?
C42 C43 N4 110.3(5) . . ?
C42 C43 H43 124.8 . . ?
N3 C44 H44 124.1 . . ?
N4 C44 N3 111.8(5) . . ?
N4 C44 H44 124.1 . . ?
N5 C45 C15 113.7(4) . . ?
N5 C45 H45A 108.8 . . ?
N5 C45 H45B 108.8 . . ?
C15 C45 H45A 108.8 . . ?
C15 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
N5 C46 H46 126.8 . . ?
C48 C46 N5 106.4(5) . . ?
C48 C46 H46 126.8 . . ?
N5 C47 N6 111.0(5) . . ?
N5 C47 H47 124.5 . . ?
N6 C47 H47 124.5 . . ?
N6 C48 H48 125.4 . . ?
C46 C48 N6 109.1(5) . . ?
C46 C48 H48 125.4 . . ?
N7 C49 C21 115.2(5) . . ?
N7 C49 H49A 108.5 . . ?
N7 C49 H49B 108.5 . . ?
C21 C49 H49A 108.5 . . ?
C21 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
N7 C50 H50 126.1 . . ?
C52 C50 N7 107.8(5) . . ?
C52 C50 H50 126.1 . . ?
N7 C51 H51 124.0 . . ?
N8 C51 N7 112.1(5) . . ?
N8 C51 H51 124.0 . . ?
N8 C52 H52 125.8 . . ?
C50 C52 N8 108.5(5) . . ?
C50 C52 H52 125.8 . . ?
O12 C53 C54 123.0(9) . . ?
O12 C53 C68 106.0(9) . . ?
O13 C53 O12 124.6(6) . . ?
O13 C53 C54 112.1(9) . . ?
O13 C53 C68 129.1(9) . . ?
C55 C54 C53 118.4(15) . . ?
C55 C54 C59 119.9(17) . . ?
C59 C54 C53 121.7(14) . . ?
C54 C55 N9 122.7(15) . . ?
C54 C55 C56 121.7(16) . . ?
C56 C55 N9 115.3(14) . . ?
C55 C56 H56 122.9 . . ?
C57 C56 C55 114.2(15) . . ?
C57 C56 H56 122.9 . . ?
C56 C57 C58 125.5(17) . . ?
C56 C57 C60 110.7(14) . . ?
C58 C57 C60 123.7(13) . . ?
C57 C58 H58 120.9 . . ?
C57 C58 C59 118.2(16) . . ?
C59 C58 H58 120.9 . . ?
C54 C59 C58 119.7(15) . . ?
C54 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
O14 C60 O15 125.3(7) . . ?
O14 C60 C57 121.6(9) . . ?
O14 C60 C65 98.7(10) . . ?
O15 C60 C57 112.7(9) . . ?
O15 C60 C65 135.7(10) . . ?
C66 C65 C60 141.7(15) . . ?
C66 C65 C69 115.9(16) . . ?
C69 C65 C60 102.3(16) . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.5(17) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.0 . . ?
C68 C67 C66 122.0(17) . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C53 131.1(16) . . ?
C67 C68 C70 115.0(17) . . ?
C70 C68 C53 114.0(14) . . ?
N11 C69 C65 97.0(16) . . ?
C70 C69 N11 142.9(19) . . ?
C70 C69 C65 120.1(17) . . ?
C68 C70 H70 116.8 . . ?
C69 C70 C68 126.3(17) . . ?
C69 C70 H70 116.8 . . ?
O9 C61 H61 116.3 . . ?
O10 C61 O9 127.4(6) . . ?
O10 C61 H61 116.3 . . ?
C62 N10 C63 119.5(9) . . ?
C62 N10 C64 124.5(9) . . ?
C64 N10 C63 116.0(9) . . ?
O18 C62 N10 126.2(9) . . ?
O18 C62 H62 116.9 . . ?
N10 C62 H62 116.9 . . ?
N10 C63 H63A 109.5 . . ?
N10 C63 H63B 109.5 . . ?
N10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 H64A 109.5 . . ?
N10 C64 H64B 109.5 . . ?
N10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C71 N12 C72 113.0(8) . . ?
C73 N12 C71 129.0(9) . . ?
C73 N12 C72 117.7(8) . . ?
N12 C71 H71A 109.5 . . ?
N12 C71 H71B 109.5 . . ?
N12 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N12 C72 H72A 109.5 . . ?
N12 C72 H72B 109.5 . . ?
N12 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O21 C73 H73 122.3 . . ?
N12 C73 O21 115.3(11) . . ?
N12 C73 H73 122.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O14 C60 O15 5.5(11) 2_757 . . . ?
Zn1 O14 C60 C57 177.8(8) 2_757 . . . ?
Zn1 O14 C60 C65 179.9(7) 2_757 . . . ?
Zn1 N4 C43 C42 -161.0(4) . . . . ?
Zn1 N4 C44 N3 160.9(4) . . . . ?
Zn1 N6 C47 N5 -164.9(4) . . . . ?
Zn1 N6 C48 C46 164.7(4) . . . . ?
Zn2 O12 C53 O13 -2.6(9) . . . . ?
Zn2 O12 C53 C54 -176.4(10) . . . . ?
Zn2 O12 C53 C68 -177.5(9) . . . . ?
Zn2 N2 C38 N1 -165.8(4) . . . . ?
Zn2 N2 C39 C40 165.7(4) . . . . ?
Zn2 N8 C51 N7 160.0(4) . . . . ?
Zn2 N8 C52 C50 -159.5(5) . . . . ?
O1 C4 C5 C6 178.2(4) . . . . ?
O1 C4 C5 C26 -5.0(7) . . . . ?
O2 C8 C9 C10 178.3(5) . . . . ?
O2 C8 C9 C41 2.8(8) . . . . ?
O3 C10 C11 C12 178.7(4) . . . . ?
O3 C10 C11 C29 -3.0(8) . . . . ?
O4 C14 C15 C16 -175.2(4) . . . . ?
O4 C14 C15 C45 9.1(7) . . . . ?
O5 C16 C17 C18 -178.8(4) . . . . ?
O5 C16 C17 C32 -1.1(7) . . . . ?
O6 C20 C21 C22 -178.1(4) . . . . ?
O6 C20 C21 C49 6.0(7) . . . . ?
O7 C22 C23 C24 179.4(4) . . . . ?
O7 C22 C23 C35 -2.6(7) . . . . ?
O8 C2 C3 C4 -179.0(4) . . . . ?
O8 C2 C3 C37 5.7(7) . . . . ?
O12 C53 C54 C55 -30(2) . . . . ?
O12 C53 C54 C59 147.9(13) . . . . ?
O12 C53 C68 C67 -23(2) . . . . ?
O12 C53 C68 C70 156.5(13) . . . . ?
O13 C53 C54 C55 155.6(13) . . . . ?
O13 C53 C54 C59 -26.7(19) . . . . ?
O13 C53 C68 C67 162.2(16) . . . . ?
O13 C53 C68 C70 -18(2) . . . . ?
O14 C60 C65 C66 17(3) . . . . ?
O14 C60 C65 C69 -167.3(11) . . . . ?
O15 C60 C65 C66 -169.1(19) . . . . ?
O15 C60 C65 C69 6(2) . . . . ?
O16 N9 C55 C54 127.3(16) . . . . ?
O16 N9 C55 C56 -59.0(18) . . . . ?
O17 N9 C55 C54 -53.2(19) . . . . ?
O17 N9 C55 C56 120.5(14) . . . . ?
O19 N11 C69 C65 140.2(16) . . . . ?
O19 N11 C69 C70 -40(3) . . . . ?
O20 N11 C69 C65 -60.6(19) . . . . ?
O20 N11 C69 C70 119(3) . . . . ?
N2 C39 C40 N1 0.2(7) . . . . ?
N3 C42 C43 N4 0.1(7) . . . . ?
N5 C46 C48 N6 -0.5(7) . . . . ?
N7 C50 C52 N8 1.2(8) . . . . ?
N9 C55 C56 C57 -168.3(13) . . . . ?
N11 C69 C70 C68 179(2) . . . . ?
C1 C2 C3 C4 3.2(7) . . . . ?
C1 C2 C3 C37 -172.1(5) . . . . ?
C2 O8 C34 O7 93.0(5) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
C2 C1 C35 C23 87.0(6) . . . . ?
C2 C1 C35 C36 -144.7(5) . . . . ?
C2 C3 C4 O1 -179.9(4) . . . . ?
C2 C3 C4 C5 -2.7(8) . . . . ?
C2 C3 C37 N1 -66.0(7) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C3 C4 C5 C26 177.9(5) . . . . ?
C4 O1 C25 O2 -94.2(5) . . . . ?
C4 C3 C37 N1 118.8(6) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C4 C5 C26 C7 -85.3(6) . . . . ?
C4 C5 C26 C27 147.4(5) . . . . ?
C6 C1 C2 O8 -179.8(5) . . . . ?
C6 C1 C2 C3 -2.1(8) . . . . ?
C6 C1 C35 C23 -91.9(6) . . . . ?
C6 C1 C35 C36 36.5(7) . . . . ?
C6 C5 C26 C7 91.4(6) . . . . ?
C6 C5 C26 C27 -35.9(7) . . . . ?
C7 C8 C9 C10 3.0(8) . . . . ?
C7 C8 C9 C41 -172.6(5) . . . . ?
C8 O2 C25 O1 93.4(5) . . . . ?
C8 C7 C12 C11 0.4(8) . . . . ?
C8 C7 C26 C5 85.2(6) . . . . ?
C8 C7 C26 C27 -146.9(5) . . . . ?
C8 C9 C10 O3 -179.7(5) . . . . ?
C8 C9 C10 C11 -3.7(8) . . . . ?
C8 C9 C41 N3 -118.9(6) . . . . ?
C9 C10 C11 C12 2.7(8) . . . . ?
C9 C10 C11 C29 -179.0(5) . . . . ?
C10 O3 C28 O4 -95.9(5) . . . . ?
C10 C9 C41 N3 65.6(7) . . . . ?
C10 C11 C12 C7 -1.1(8) . . . . ?
C10 C11 C29 C13 -85.4(6) . . . . ?
C10 C11 C29 C30 146.5(5) . . . . ?
C12 C7 C8 O2 -176.7(5) . . . . ?
C12 C7 C8 C9 -1.4(8) . . . . ?
C12 C7 C26 C5 -92.3(6) . . . . ?
C12 C7 C26 C27 35.6(7) . . . . ?
C12 C11 C29 C13 92.9(6) . . . . ?
C12 C11 C29 C30 -35.2(7) . . . . ?
C13 C14 C15 C16 5.4(7) . . . . ?
C13 C14 C15 C45 -170.3(4) . . . . ?
C14 O4 C28 O3 96.4(5) . . . . ?
C14 C13 C18 C17 -0.3(7) . . . . ?
C14 C13 C29 C11 87.6(5) . . . . ?
C14 C13 C29 C30 -144.3(5) . . . . ?
C14 C15 C16 O5 176.4(4) . . . . ?
C14 C15 C16 C17 -6.3(7) . . . . ?
C14 C15 C45 N5 -70.1(7) . . . . ?
C15 C16 C17 C18 4.0(7) . . . . ?
C15 C16 C17 C32 -178.3(4) . . . . ?
C16 O5 C31 O6 -94.7(6) . . . . ?
C16 C15 C45 N5 114.3(6) . . . . ?
C16 C17 C18 C13 -0.6(7) . . . . ?
C16 C17 C32 C19 -87.9(6) . . . . ?
C16 C17 C32 C33 144.4(5) . . . . ?
C18 C13 C14 O4 178.4(4) . . . . ?
C18 C13 C14 C15 -2.2(7) . . . . ?
C18 C13 C29 C11 -91.4(6) . . . . ?
C18 C13 C29 C30 36.8(7) . . . . ?
C18 C17 C32 C19 89.7(6) . . . . ?
C18 C17 C32 C33 -38.0(7) . . . . ?
C19 C20 C21 C22 4.7(8) . . . . ?
C19 C20 C21 C49 -171.2(5) . . . . ?
C20 O6 C31 O5 95.8(6) . . . . ?
C20 C19 C24 C23 -0.5(8) . . . . ?
C20 C19 C32 C17 86.7(6) . . . . ?
C20 C19 C32 C33 -146.1(5) . . . . ?
C20 C21 C22 O7 178.4(4) . . . . ?
C20 C21 C22 C23 -5.4(7) . . . . ?
C20 C21 C49 N7 -115.4(6) . . . . ?
C21 C22 C23 C24 3.3(7) . . . . ?
C21 C22 C23 C35 -178.7(5) . . . . ?
C22 O7 C34 O8 -95.1(6) . . . . ?
C22 C21 C49 N7 68.8(7) . . . . ?
C22 C23 C24 C19 -0.2(8) . . . . ?
C22 C23 C35 C1 -86.4(6) . . . . ?
C22 C23 C35 C36 145.7(5) . . . . ?
C24 C19 C20 O6 -179.0(4) . . . . ?
C24 C19 C20 C21 -1.9(8) . . . . ?
C24 C19 C32 C17 -91.1(6) . . . . ?
C24 C19 C32 C33 36.1(7) . . . . ?
C24 C23 C35 C1 91.6(6) . . . . ?
C24 C23 C35 C36 -36.4(7) . . . . ?
C25 O1 C4 C3 -100.5(6) . . . . ?
C25 O1 C4 C5 82.2(6) . . . . ?
C25 O2 C8 C7 -82.2(6) . . . . ?
C25 O2 C8 C9 102.3(6) . . . . ?
C26 C5 C6 C1 -176.6(5) . . . . ?
C26 C7 C8 O2 5.7(8) . . . . ?
C26 C7 C8 C9 -179.1(5) . . . . ?
C26 C7 C12 C11 178.0(5) . . . . ?
C28 O3 C10 C9 -105.8(5) . . . . ?
C28 O3 C10 C11 78.1(6) . . . . ?
C28 O4 C14 C13 -76.8(6) . . . . ?
C28 O4 C14 C15 103.8(5) . . . . ?
C29 C11 C12 C7 -179.4(5) . . . . ?
C29 C13 C14 O4 -0.6(7) . . . . ?
C29 C13 C14 C15 178.8(4) . . . . ?
C29 C13 C18 C17 178.7(4) . . . . ?
C31 O5 C16 C15 -104.6(5) . . . . ?
C31 O5 C16 C17 78.0(6) . . . . ?
C31 O6 C20 C19 -80.1(6) . . . . ?
C31 O6 C20 C21 102.7(6) . . . . ?
C32 C17 C18 C13 -178.2(4) . . . . ?
C32 C19 C20 O6 3.0(7) . . . . ?
C32 C19 C20 C21 -179.8(5) . . . . ?
C32 C19 C24 C23 177.4(5) . . . . ?
C34 O7 C22 C21 -103.9(6) . . . . ?
C34 O7 C22 C23 79.8(6) . . . . ?
C34 O8 C2 C1 -76.7(6) . . . . ?
C34 O8 C2 C3 105.5(5) . . . . ?
C35 C1 C2 O8 1.3(8) . . . . ?
C35 C1 C2 C3 179.1(5) . . . . ?
C35 C1 C6 C5 179.2(5) . . . . ?
C35 C23 C24 C19 -178.2(5) . . . . ?
C37 N1 C38 N2 -177.7(5) . . . . ?
C37 N1 C40 C39 177.8(5) . . . . ?
C37 C3 C4 O1 -4.6(7) . . . . ?
C37 C3 C4 C5 172.6(5) . . . . ?
C38 N1 C37 C3 -42.7(8) . . . . ?
C38 N1 C40 C39 -0.3(6) . . . . ?
C38 N2 C39 C40 0.1(7) . . . . ?
C39 N2 C38 N1 -0.3(6) . . . . ?
C40 N1 C37 C3 139.6(5) . . . . ?
C40 N1 C38 N2 0.4(6) . . . . ?
C41 N3 C42 C43 -176.0(5) . . . . ?
C41 N3 C44 N4 175.9(5) . . . . ?
C41 C9 C10 O3 -4.1(8) . . . . ?
C41 C9 C10 C11 171.9(5) . . . . ?
C42 N3 C41 C9 -141.4(6) . . . . ?
C42 N3 C44 N4 0.4(6) . . . . ?
C43 N4 C44 N3 -0.3(6) . . . . ?
C44 N3 C41 C9 43.8(8) . . . . ?
C44 N3 C42 C43 -0.3(6) . . . . ?
C44 N4 C43 C42 0.1(7) . . . . ?
C45 N5 C46 C48 -179.7(5) . . . . ?
C45 N5 C47 N6 179.9(5) . . . . ?
C45 C15 C16 O5 -7.9(7) . . . . ?
C45 C15 C16 C17 169.4(5) . . . . ?
C46 N5 C45 C15 140.1(6) . . . . ?
C46 N5 C47 N6 -0.2(7) . . . . ?
C47 N5 C45 C15 -40.0(8) . . . . ?
C47 N5 C46 C48 0.4(7) . . . . ?
C47 N6 C48 C46 0.4(7) . . . . ?
C48 N6 C47 N5 -0.1(7) . . . . ?
C49 N7 C50 C52 -179.6(6) . . . . ?
C49 N7 C51 N8 178.5(6) . . . . ?
C49 C21 C22 O7 -5.7(7) . . . . ?
C49 C21 C22 C23 170.5(5) . . . . ?
C50 N7 C49 C21 -139.4(6) . . . . ?
C50 N7 C51 N8 -0.7(7) . . . . ?
C51 N7 C49 C21 41.5(9) . . . . ?
C51 N7 C50 C52 -0.3(7) . . . . ?
C51 N8 C52 C50 -1.6(7) . . . . ?
C52 N8 C51 N7 1.5(7) . . . . ?
C53 C54 C55 N9 -19(2) . . . . ?
C53 C54 C55 C56 167.7(13) . . . . ?
C53 C54 C59 C58 -170.1(14) . . . . ?
C53 C68 C70 C69 -178.8(18) . . . . ?
C54 C55 C56 C57 5(2) . . . . ?
C55 C54 C59 C58 8(3) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C55 C56 C57 C60 179.9(11) . . . . ?
C56 C57 C58 C59 -4(2) . . . . ?
C56 C57 C60 O14 20.7(15) . . . . ?
C56 C57 C60 O15 -166.1(10) . . . . ?
C57 C58 C59 C54 -1(2) . . . . ?
C58 C57 C60 O14 -161.1(12) . . . . ?
C58 C57 C60 O15 12.1(16) . . . . ?
C59 C54 C55 N9 163.1(15) . . . . ?
C59 C54 C55 C56 -10(2) . . . . ?
C60 C57 C58 C59 178.1(13) . . . . ?
C60 C65 C66 C67 -179.4(18) . . . . ?
C60 C65 C69 N11 0.8(15) . . . . ?
C60 C65 C69 C70 -179.2(17) . . . . ?
C65 C66 C67 C68 -6(3) . . . . ?
C65 C69 C70 C68 -1(3) . . . . ?
C66 C65 C69 N11 177.5(15) . . . . ?
C66 C65 C69 C70 -3(3) . . . . ?
C66 C67 C68 C53 -177.8(16) . . . . ?
C66 C67 C68 C70 2(3) . . . . ?
C67 C68 C70 C69 1(3) . . . . ?
C69 C65 C66 C67 6(2) . . . . ?
C63 N10 C62 O18 2.0(19) . . . . ?
C64 N10 C62 O18 -177.4(12) . . . . ?
C71 N12 C73 O21 -14.0(17) . . . . ?
C72 N12 C73 O21 172.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#=========================END



####################################################################### 
# 
# 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_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 2127077'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C156 H142 N22 O36 Zn4'
_chemical_formula_sum            'C156 H142 N22 O36 Zn4'
_chemical_formula_weight         3162.39

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'

_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                   12.5964(4)
_cell_length_b                   13.2279(6)
_cell_length_c                   24.2610(12)
_cell_angle_alpha                86.566(4)
_cell_angle_beta                 81.593(3)
_cell_angle_gamma                68.079(4)
_cell_volume                     3709.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5908
_cell_measurement_theta_min      3.0254
_cell_measurement_theta_max      29.1413

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            23450
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         25.000
_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             13019
_reflns_number_gt                8476
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13019
_refine_ls_number_parameters     968
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.044
_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 -0.02308(4) -0.02267(4) 0.81851(2) 0.04131(18) Uani 1 1 d . U . . .
Zn2 Zn 0.19978(4) 0.08507(4) 0.78686(2) 0.04316(18) Uani 1 1 d . U . . .
C1 C -0.4327(4) 0.3727(4) 0.82146(19) 0.0461(12) Uani 1 1 d . U . . .
C2 C -0.4112(4) 0.4685(4) 0.82026(18) 0.0436(11) Uani 1 1 d . U . . .
C3 C -0.4259(4) 0.5364(3) 0.77324(19) 0.0425(11) Uani 1 1 d . U . . .
C4 C -0.4576(4) 0.5033(3) 0.72712(18) 0.0405(11) Uani 1 1 d . U . . .
H4 H -0.467417 0.548206 0.695769 0.049 Uiso 1 1 calc R U . . .
C5 C -0.4755(3) 0.4061(3) 0.72573(19) 0.0412(11) Uani 1 1 d . U . . .
C6 C -0.4599(4) 0.3412(4) 0.7729(2) 0.0442(11) Uani 1 1 d . U . . .
C7 C -0.3507(4) 0.1860(4) 0.65043(18) 0.0403(10) Uani 1 1 d . U . . .
C8 C -0.3977(4) 0.2966(3) 0.63927(18) 0.0398(10) Uani 1 1 d . U . . .
C9 C -0.3420(4) 0.3389(3) 0.59636(18) 0.0390(10) Uani 1 1 d . U . . .
H9 H -0.372425 0.413402 0.589193 0.047 Uiso 1 1 calc R U . . .
C10 C -0.2418(4) 0.2745(3) 0.56323(17) 0.0393(10) Uani 1 1 d . U . . .
C11 C -0.1985(4) 0.1633(3) 0.57574(16) 0.0364(10) Uani 1 1 d . U . . .
C12 C -0.2514(4) 0.1170(3) 0.61798(18) 0.0375(10) Uani 1 1 d . U . . .
C13 C -0.0903(4) 0.3491(4) 0.54376(16) 0.0399(10) Uani 1 1 d . U . . .
C14 C 0.0190(4) 0.2691(3) 0.54788(16) 0.0395(11) Uani 1 1 d . U . . .
C15 C -0.1154(4) 0.4500(3) 0.56637(17) 0.0375(10) Uani 1 1 d . U . . .
H15 H -0.188177 0.503238 0.564365 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0369(4) 0.4758(3) 0.59208(16) 0.0387(10) Uani 1 1 d . U . . .
C17 C 0.0716(4) 0.3938(4) 0.59485(16) 0.0390(10) Uani 1 1 d . U . . .
C18 C 0.1015(4) 0.2919(4) 0.57170(16) 0.0408(11) Uani 1 1 d . U . . .
C19 C -0.1125(4) 0.5838(3) 0.67877(17) 0.0393(10) Uani 1 1 d . U . . .
C20 C -0.0366(4) 0.5496(3) 0.71820(18) 0.0391(10) Uani 1 1 d . U . . .
C21 C -0.2296(4) 0.6140(3) 0.69747(18) 0.0388(10) Uani 1 1 d . U . . .
H21 H -0.281533 0.637134 0.671552 0.047 Uiso 1 1 calc R U . . .
C22 C -0.2717(4) 0.6108(3) 0.75296(17) 0.0389(10) Uani 1 1 d . U . . .
C23 C -0.1918(4) 0.5751(3) 0.79148(17) 0.0407(11) Uani 1 1 d . U . . .
C24 C -0.0760(4) 0.5482(3) 0.77534(17) 0.0401(11) Uani 1 1 d . U . . .
C25 C -0.4778(4) 0.7355(4) 0.7413(2) 0.0588(14) Uani 1 1 d . U . . .
H25A H -0.456721 0.797679 0.743286 0.088 Uiso 1 1 calc R U . . .
H25B H -0.468575 0.715228 0.703028 0.088 Uiso 1 1 calc R U . . .
H25C H -0.556910 0.753266 0.757295 0.088 Uiso 1 1 calc R U . . .
C26 C -0.1461(5) 0.6810(4) 0.5850(2) 0.0625(15) Uani 1 1 d . U . . .
H26A H -0.161260 0.748770 0.602841 0.094 Uiso 1 1 calc R U . . .
H26B H -0.109759 0.682374 0.547475 0.094 Uiso 1 1 calc R U . . .
H26C H -0.217522 0.670742 0.584546 0.094 Uiso 1 1 calc R U . . .
C27 C -0.5867(4) 0.4613(4) 0.6420(2) 0.0596(15) Uani 1 1 d . U . . .
H27A H -0.603877 0.431374 0.610849 0.089 Uiso 1 1 calc R U . . .
H27B H -0.657155 0.500291 0.665345 0.089 Uiso 1 1 calc R U . . .
H27C H -0.548026 0.510087 0.628732 0.089 Uiso 1 1 calc R U . . .
C28 C -0.2573(5) 0.4180(4) 0.4866(2) 0.0579(14) Uani 1 1 d . U . . .
H28A H -0.310994 0.395540 0.471326 0.087 Uiso 1 1 calc R U . . .
H28B H -0.298810 0.477454 0.511800 0.087 Uiso 1 1 calc R U . . .
H28C H -0.211700 0.441056 0.457025 0.087 Uiso 1 1 calc R U . . .
C29 C 0.1377(4) 0.4134(4) 0.67850(17) 0.0442(11) Uani 1 1 d . U . . .
H29A H 0.212067 0.378846 0.691740 0.053 Uiso 1 1 calc R U . . .
H29B H 0.091560 0.369933 0.691484 0.053 Uiso 1 1 calc R U . . .
C30 C -0.3997(4) 0.6398(3) 0.77372(19) 0.0452(12) Uani 1 1 d . U . . .
H30 H -0.412602 0.662477 0.812632 0.054 Uiso 1 1 calc R U . . .
C31 C -0.3890(4) 0.1524(4) 0.74842(19) 0.0478(12) Uani 1 1 d . U . . .
H31A H -0.385522 0.086930 0.769622 0.057 Uiso 1 1 calc R U . . .
H31B H -0.315981 0.161347 0.748327 0.057 Uiso 1 1 calc R U . . .
C32 C -0.5083(4) 0.3686(4) 0.67560(19) 0.0453(11) Uani 1 1 d . U . . .
H32 H -0.551583 0.322100 0.689364 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0080(4) 0.0928(4) 0.55639(18) 0.0455(12) Uani 1 1 d . U . . .
H33A H 0.064845 0.019630 0.550275 0.055 Uiso 1 1 calc R U . . .
H33B H -0.000644 0.109182 0.595610 0.055 Uiso 1 1 calc R U . . .
C34 C -0.1781(4) 0.3226(4) 0.51805(18) 0.0434(11) Uani 1 1 d . U . . .
H34 H -0.135276 0.264857 0.490763 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0068(4) 0.5255(4) 0.81793(19) 0.0507(12) Uani 1 1 d . U . . .
H35A H 0.044635 0.577844 0.812794 0.061 Uiso 1 1 calc R U . . .
H35B H -0.036852 0.536022 0.854932 0.061 Uiso 1 1 calc R U . . .
C36 C -0.0655(4) 0.5864(3) 0.61741(18) 0.0442(11) Uani 1 1 d . U . . .
H36 H 0.007261 0.598127 0.615689 0.053 Uiso 1 1 calc R U . . .
C37 C -0.2103(4) -0.0057(3) 0.62550(19) 0.0469(12) Uani 1 1 d . U . . .
H37A H -0.272160 -0.029660 0.620323 0.056 Uiso 1 1 calc R U . . .
H37B H -0.145919 -0.039721 0.596943 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2238(4) 0.2129(4) 0.56740(19) 0.0550(14) Uani 1 1 d . U . . .
H38A H 0.232498 0.153134 0.543625 0.066 Uiso 1 1 calc R U . . .
H38B H 0.274150 0.249162 0.549674 0.066 Uiso 1 1 calc R U . . .
C39 C -0.4347(4) 0.3093(4) 0.87486(19) 0.0546(14) Uani 1 1 d . U . . .
H39A H -0.429734 0.352099 0.904824 0.065 Uiso 1 1 calc R U . . .
H39B H -0.508583 0.300728 0.882561 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3927(4) -0.0300(4) 0.8349(2) 0.0484(12) Uani 1 1 d . U . . .
C41 C 0.4624(4) -0.1096(3) 0.87464(18) 0.0434(11) Uani 1 1 d . U . . .
C42 C 0.4136(4) -0.1665(4) 0.9126(2) 0.0543(13) Uani 1 1 d . U . . .
H42 H 0.335478 -0.154188 0.914676 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4808(4) -0.2423(4) 0.9479(2) 0.0565(14) Uani 1 1 d . U . . .
H43 H 0.447008 -0.280178 0.973580 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5967(4) -0.2621(4) 0.94544(19) 0.0453(12) Uani 1 1 d . U . . .
C45 C 0.6444(4) -0.2029(4) 0.9077(2) 0.0529(13) Uani 1 1 d . U . . .
H45 H 0.722202 -0.214194 0.905938 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5781(4) -0.1275(4) 0.8727(2) 0.0499(12) Uani 1 1 d . U . . .
H46 H 0.611554 -0.088407 0.847643 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6743(5) -0.3459(4) 0.9807(2) 0.0559(14) Uani 1 1 d . U . . .
C48 C 0.6471(4) -0.4221(4) 1.01091(18) 0.0521(13) Uani 1 1 d . U . . .
C49 C 0.7288(4) -0.5096(4) 1.04191(18) 0.0460(12) Uani 1 1 d . U . . .
C50 C 0.6871(4) -0.5797(4) 1.0756(2) 0.0574(14) Uani 1 1 d . U . . .
H50 H 0.608934 -0.568245 1.079581 0.069 Uiso 1 1 calc R U . . .
C51 C 0.7614(4) -0.6665(4) 1.1032(2) 0.0545(13) Uani 1 1 d . U . . .
H51 H 0.732323 -0.711554 1.126225 0.065 Uiso 1 1 calc R U . . .
C52 C 0.8775(4) -0.6861(4) 1.09656(18) 0.0431(11) Uani 1 1 d . U . . .
C53 C 0.9183(4) -0.6164(4) 1.06507(19) 0.0480(12) Uani 1 1 d . U . . .
H53 H 0.996548 -0.628375 1.061638 0.058 Uiso 1 1 calc R U . . .
C54 C 0.8458(4) -0.5283(4) 1.03810(19) 0.0520(13) Uani 1 1 d . U . . .
H54 H 0.875557 -0.481186 1.017255 0.062 Uiso 1 1 calc R U . . .
C55 C 0.9603(4) -0.7843(4) 1.12347(19) 0.0476(12) Uani 1 1 d . U . . .
C67 C 0.3688(4) 0.1481(4) 0.6360(2) 0.0569(13) Uani 1 1 d . U . . .
H67 H 0.429237 0.162212 0.614502 0.068 Uiso 1 1 calc R U . . .
C68 C 0.0784(4) 0.3239(4) 0.80734(17) 0.0423(11) Uani 1 1 d . U . . .
H68 H 0.008295 0.320664 0.801657 0.051 Uiso 1 1 calc R U . . .
C70 C -0.2014(5) -0.1221(4) 0.7129(2) 0.0531(13) Uani 1 1 d . U . . .
H70 H -0.247664 -0.158618 0.705010 0.064 Uiso 1 1 calc R U . . .
C77 C -0.1066(4) -0.0130(3) 0.70767(18) 0.0406(10) Uani 1 1 d . U . . .
H77 H -0.075872 0.039192 0.694503 0.049 Uiso 1 1 calc R U . . .
C80 C 0.2012(4) 0.1357(4) 0.66425(18) 0.0444(11) Uani 1 1 d . U . . .
H80 H 0.125524 0.140189 0.664933 0.053 Uiso 1 1 calc R U . . .
C81 C -0.2603(4) 0.4781(4) 0.86541(19) 0.0513(13) Uani 1 1 d . U . . .
H81A H -0.238285 0.455942 0.902221 0.062 Uiso 1 1 calc R U . . .
H81B H -0.216248 0.418166 0.840219 0.062 Uiso 1 1 calc R U . . .
C82 C -0.2348(4) 0.1716(4) 0.85161(18) 0.0461(12) Uani 1 1 d . U . . .
H82 H -0.204860 0.217076 0.829450 0.055 Uiso 1 1 calc R U . . .
C86 C 0.2087(4) 0.3874(4) 0.8214(2) 0.0569(13) Uani 1 1 d . U . . .
H86 H 0.245264 0.434559 0.827316 0.068 Uiso 1 1 calc R U . . .
C87 C -0.1465(4) -0.1346(4) 0.75816(19) 0.0496(12) Uani 1 1 d . U . . .
H87 H -0.148422 -0.183467 0.787135 0.060 Uiso 1 1 calc R U . . .
C90 C 0.3687(4) 0.1040(4) 0.6878(2) 0.0553(13) Uani 1 1 d . U . . .
H90 H 0.430531 0.082140 0.708215 0.066 Uiso 1 1 calc R U . . .
C91 C 0.978(2) -0.8350(18) 0.9550(10) 0.376(14) Uiso 1 1 d D . . . .
H91A H 0.915845 -0.778089 0.940226 0.563 Uiso 1 1 calc R U . . .
H91B H 0.997275 -0.901120 0.934847 0.563 Uiso 1 1 calc R U . . .
H91C H 0.955153 -0.846446 0.993681 0.563 Uiso 1 1 calc R U . . .
C92 C 0.2568(4) 0.2788(4) 0.8179(2) 0.0579(14) Uani 1 1 d . U . . .
H92 H 0.333818 0.237145 0.820790 0.070 Uiso 1 1 calc R U . . .
C94 C -0.2506(5) 0.0325(4) 0.8961(2) 0.0680(16) Uani 1 1 d . U . . .
H94 H -0.233645 -0.037496 0.910784 0.082 Uiso 1 1 calc R U . . .
C95 C 1.1793(15) -0.8555(13) 0.9638(7) 0.260(8) Uiso 1 1 d D . . . .
H95A H 1.222141 -0.809020 0.953543 0.391 Uiso 1 1 calc R U . . .
H95B H 1.175114 -0.868774 1.003272 0.391 Uiso 1 1 calc R U . . .
H95C H 1.217236 -0.923448 0.944439 0.391 Uiso 1 1 calc R U . . .
C96 C 1.0560(18) -0.6905(13) 0.9401(9) 0.268(10) Uiso 1 1 d D . . . .
C98 C -0.3546(5) 0.1141(5) 0.9043(2) 0.0693(17) Uani 1 1 d . U . . .
H98 H -0.421127 0.110936 0.925337 0.083 Uiso 1 1 calc R U . . .
C100 C 0.2208(9) -0.1360(7) 0.6743(5) 0.135(3) Uani 1 1 d . U . . .
C104 C 0.3938(9) -0.1324(9) 0.5094(4) 0.159(4) Uani 1 1 d . U . . .
H10A H 0.379733 -0.056325 0.512271 0.239 Uiso 1 1 calc R U . . .
H10B H 0.423845 -0.155782 0.471703 0.239 Uiso 1 1 calc R U . . .
H10C H 0.322834 -0.144224 0.520043 0.239 Uiso 1 1 calc R U . . .
C105 C 0.5096(9) -0.1301(7) 0.5810(4) 0.140(4) Uani 1 1 d . U . . .
H10D H 0.475589 -0.054220 0.571843 0.210 Uiso 1 1 calc R U . . .
H10E H 0.483690 -0.141605 0.619273 0.210 Uiso 1 1 calc R U . . .
H10F H 0.592186 -0.152636 0.575608 0.210 Uiso 1 1 calc R U . . .
C106 C 0.5121(8) -0.2996(7) 0.5508(4) 0.122(3) Uani 1 1 d . U . . .
C108 C 0.2004(7) -0.2763(7) 0.7338(3) 0.109(3) Uani 1 1 d . U . . .
H10G H 0.171961 -0.334474 0.735270 0.164 Uiso 1 1 calc R U . . .
H10H H 0.281202 -0.305631 0.737451 0.164 Uiso 1 1 calc R U . . .
H10I H 0.159116 -0.226301 0.763575 0.164 Uiso 1 1 calc R U . . .
C109 C 0.1195(8) -0.2344(9) 0.6397(4) 0.160(5) Uani 1 1 d . U . . .
H10J H 0.098033 -0.296313 0.649254 0.240 Uiso 1 1 calc R U . . .
H10K H 0.051179 -0.170292 0.638170 0.240 Uiso 1 1 calc R U . . .
H10L H 0.166518 -0.245843 0.604065 0.240 Uiso 1 1 calc R U . . .
N1 N -0.3435(3) 0.2017(3) 0.87592(15) 0.0456(10) Uani 1 1 d . U . . .
N2 N -0.1742(3) 0.0677(3) 0.86307(15) 0.0468(10) Uani 1 1 d . U . . .
N3 N -0.1737(3) -0.0429(3) 0.68100(15) 0.0396(9) Uani 1 1 d . U . . .
N4 N -0.0881(3) -0.0660(3) 0.75550(15) 0.0450(9) Uani 1 1 d . U . . .
N5 N 0.2613(3) 0.1679(3) 0.62172(15) 0.0446(9) Uani 1 1 d . U . . .
N6 N 0.2640(3) 0.0964(3) 0.70532(15) 0.0441(9) Uani 1 1 d . U . . .
N7 N 0.0946(3) 0.4159(3) 0.81448(15) 0.0435(9) Uani 1 1 d . U . . .
N8 N 0.1742(3) 0.2381(3) 0.80935(15) 0.0442(9) Uani 1 1 d . U . . .
N9 N 0.4754(5) -0.1933(4) 0.5455(2) 0.0853(16) Uani 1 1 d . U . . .
N10 N 0.1841(4) -0.2204(4) 0.6816(2) 0.0749(14) Uani 1 1 d . U . . .
N13 N 1.0709(10) -0.8063(9) 0.9500(4) 0.165(3) Uiso 1 1 d D . . . .
O1 O 0.0824(3) 0.5187(2) 0.70187(12) 0.0452(8) Uani 1 1 d . U . . .
O2 O 0.1545(3) 0.4139(3) 0.61952(12) 0.0466(8) Uani 1 1 d . U . . .
O3 O 0.0496(3) 0.1673(2) 0.52451(12) 0.0488(8) Uani 1 1 d . U . . .
O4 O -0.0992(3) 0.0959(2) 0.54316(12) 0.0459(8) Uani 1 1 d . U . . .
O5 O -0.4031(3) 0.1383(2) 0.69268(13) 0.0439(7) Uani 1 1 d . U . . .
O6 O -0.4789(3) 0.2432(2) 0.77545(13) 0.0482(8) Uani 1 1 d . U . . .
O7 O -0.3799(3) 0.4983(3) 0.86719(12) 0.0516(9) Uani 1 1 d . U . . .
O8 O -0.2308(3) 0.5692(3) 0.84792(12) 0.0505(8) Uani 1 1 d . U . . .
O9 O 0.4351(3) 0.0282(3) 0.80557(16) 0.0721(11) Uani 1 1 d . U . . .
O10 O 0.9189(3) -0.8553(3) 1.14408(14) 0.0551(9) Uani 1 1 d . U . . .
O11 O 0.2903(3) -0.0266(3) 0.83393(14) 0.0582(9) Uani 1 1 d . U . . .
O12 O 1.0608(3) -0.7919(3) 1.12346(16) 0.0680(11) Uani 1 1 d . U . . .
O14 O 0.2020(9) -0.0861(7) 0.6215(4) 0.224(4) Uani 1 1 d . U . . .
O16 O -0.1248(4) 0.2899(4) 0.75966(17) 0.0881(13) Uani 1 1 d . U . . .
O17 O -0.0679(4) 0.2083(3) 0.68076(19) 0.0894(14) Uani 1 1 d . U . . .
O18 O 0.5751(5) -0.3533(4) 0.5866(3) 0.133(2) Uani 1 1 d . U . . .
O22 O 0.9675(10) -0.6543(11) 0.9263(3) 0.289(7) Uani 1 1 d . U . . .
O13 O 0.0531(3) 0.0717(3) 0.78689(15) 0.0569(9) Uani 1 1 d D U . . .
H13 H 0.026(5) 0.121(4) 0.7653(19) 0.085 Uiso 1 1 d D U . . .
C101 C -0.1241(4) 0.2835(4) 0.71058(19) 0.0399(11) Uani 1 1 d . U . . .
H101 H -0.181(4) 0.349(4) 0.6922(19) 0.060 Uiso 1 1 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 O13 1.906(4) . ?
Zn1 O10 1.935(3) 2_647 ?
Zn1 N2 2.019(4) . ?
Zn1 N4 2.039(4) . ?
Zn2 O13 1.921(3) . ?
Zn2 O11 1.926(3) . ?
Zn2 N8 2.023(4) . ?
Zn2 N6 2.044(4) . ?
C1 C2 1.388(7) . ?
C1 C6 1.401(7) . ?
C1 C39 1.503(6) . ?
C2 O7 1.382(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.387(6) . ?
C3 C30 1.523(7) . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 C32 1.506(6) . ?
C6 O6 1.400(6) . ?
C7 C8 1.385(6) . ?
C7 O5 1.386(5) . ?
C7 C12 1.401(6) . ?
C8 C9 1.378(6) . ?
C8 C32 1.542(6) . ?
C9 C10 1.396(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(6) . ?
C10 C34 1.513(6) . ?
C11 C12 1.378(6) . ?
C11 O4 1.396(5) . ?
C12 C37 1.516(6) . ?
C13 C15 1.380(6) . ?
C13 C14 1.401(6) . ?
C13 C34 1.501(7) . ?
C14 O3 1.386(5) . ?
C14 C18 1.391(7) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(6) . ?
C16 C36 1.516(6) . ?
C17 C18 1.388(6) . ?
C17 O2 1.389(5) . ?
C18 C38 1.497(6) . ?
C19 C20 1.388(6) . ?
C19 C21 1.389(6) . ?
C19 C36 1.523(6) . ?
C20 O1 1.400(5) . ?
C20 C24 1.404(6) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.406(6) . ?
C22 C30 1.524(6) . ?
C23 C24 1.368(6) . ?
C23 O8 1.393(5) . ?
C24 C35 1.513(6) . ?
C25 C30 1.539(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C36 1.543(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.534(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C34 1.529(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O2 1.416(5) . ?
C29 O1 1.415(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C31 O6 1.420(5) . ?
C31 O5 1.421(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9800 . ?
C33 O4 1.418(6) . ?
C33 O3 1.421(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9800 . ?
C35 N7 1.457(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9800 . ?
C37 N3 1.483(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N5 1.481(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N1 1.460(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O9 1.230(6) . ?
C40 O11 1.278(6) . ?
C40 C41 1.499(6) . ?
C41 C42 1.374(7) . ?
C41 C46 1.381(7) . ?
C42 C43 1.390(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(7) . ?
C44 C47 1.495(6) . ?
C45 C46 1.376(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.330(7) . ?
C48 C49 1.482(6) . ?
C49 C54 1.391(7) . ?
C49 C50 1.397(7) . ?
C50 C51 1.389(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.373(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(7) . ?
C52 C55 1.513(6) . ?
C53 C54 1.382(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 O12 1.231(6) . ?
C55 O10 1.280(6) . ?
C67 C90 1.353(7) . ?
C67 N5 1.372(6) . ?
C67 H67 0.9300 . ?
C68 N8 1.317(5) . ?
C68 N7 1.332(6) . ?
C68 H68 0.9300 . ?
C70 C87 1.350(7) . ?
C70 N3 1.383(6) . ?
C70 H70 0.9300 . ?
C77 N3 1.316(6) . ?
C77 N4 1.324(5) . ?
C77 H77 0.9300 . ?
C80 N6 1.323(6) . ?
C80 N5 1.334(6) . ?
C80 H80 0.9300 . ?
C81 O8 1.413(6) . ?
C81 O7 1.423(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 N1 1.328(6) . ?
C82 N2 1.335(5) . ?
C82 H82 0.9300 . ?
C86 C92 1.338(7) . ?
C86 N7 1.377(6) . ?
C86 H86 0.9300 . ?
C87 N4 1.359(6) . ?
C87 H87 0.9300 . ?
C90 N6 1.363(6) . ?
C90 H90 0.9300 . ?
C91 N13 1.34(2) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 N8 1.383(6) . ?
C92 H92 0.9300 . ?
C94 C98 1.347(7) . ?
C94 N2 1.360(7) . ?
C94 H94 0.9300 . ?
C95 N13 1.359(16) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 O22 1.129(19) . ?
C96 N13 1.482(14) . ?
C98 N1 1.353(6) . ?
C98 H98 0.9300 . ?
C100 N10 1.352(11) . ?
C100 O14 1.414(12) . ?
C104 N9 1.425(9) . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C105 N9 1.446(10) . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C106 O18 1.265(10) . ?
C106 N9 1.310(9) . ?
C108 N10 1.428(8) . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 N10 1.452(10) . ?
C109 H10J 0.9600 . ?
C109 H10K 0.9600 . ?
C109 H10L 0.9600 . ?
O16 C101 1.197(5) . ?
O17 C101 1.193(5) . ?
O13 H13 0.82(2) . ?
C101 H101 1.02(5) . ?

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
O13 Zn1 O10 110.59(14) . 2_647 ?
O13 Zn1 N2 108.65(16) . . ?
O10 Zn1 N2 117.43(15) 2_647 . ?
O13 Zn1 N4 106.85(16) . . ?
O10 Zn1 N4 114.08(15) 2_647 . ?
N2 Zn1 N4 98.20(16) . . ?
O13 Zn2 O11 109.27(15) . . ?
O13 Zn2 N8 109.39(15) . . ?
O11 Zn2 N8 113.75(16) . . ?
O13 Zn2 N6 106.65(16) . . ?
O11 Zn2 N6 119.71(14) . . ?
N8 Zn2 N6 97.23(15) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C39 120.3(5) . . ?
C6 C1 C39 121.2(5) . . ?
O7 C2 C1 119.0(4) . . ?
O7 C2 C3 120.3(4) . . ?
C1 C2 C3 120.7(5) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C30 122.9(4) . . ?
C2 C3 C30 118.7(4) . . ?
C3 C4 C5 122.8(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C32 119.6(4) . . ?
C4 C5 C32 123.3(4) . . ?
C5 C6 O6 120.8(4) . . ?
C5 C6 C1 122.5(5) . . ?
O6 C6 C1 116.6(4) . . ?
C8 C7 O5 121.2(4) . . ?
C8 C7 C12 121.5(4) . . ?
O5 C7 C12 117.2(4) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 C32 122.1(4) . . ?
C7 C8 C32 119.5(4) . . ?
C8 C9 C10 122.6(4) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C34 122.2(4) . . ?
C11 C10 C34 120.9(4) . . ?
C12 C11 O4 118.7(4) . . ?
C12 C11 C10 122.7(4) . . ?
O4 C11 C10 118.5(4) . . ?
C11 C12 C7 117.9(4) . . ?
C11 C12 C37 120.9(4) . . ?
C7 C12 C37 120.9(4) . . ?
C15 C13 C14 117.9(4) . . ?
C15 C13 C34 121.8(4) . . ?
C14 C13 C34 120.3(4) . . ?
O3 C14 C18 118.6(4) . . ?
O3 C14 C13 120.1(4) . . ?
C18 C14 C13 121.2(4) . . ?
C13 C15 C16 123.0(4) . . ?
C13 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 C36 122.8(4) . . ?
C17 C16 C36 120.0(4) . . ?
C18 C17 O2 117.9(4) . . ?
C18 C17 C16 121.7(4) . . ?
O2 C17 C16 120.4(4) . . ?
C17 C18 C14 118.9(4) . . ?
C17 C18 C38 119.9(5) . . ?
C14 C18 C38 120.9(4) . . ?
C20 C19 C21 117.7(4) . . ?
C20 C19 C36 119.7(4) . . ?
C21 C19 C36 122.6(4) . . ?
C19 C20 O1 120.3(4) . . ?
C19 C20 C24 121.7(4) . . ?
O1 C20 C24 118.0(4) . . ?
C22 C21 C19 122.5(4) . . ?
C22 C21 H21 118.8 . . ?
C19 C21 H21 118.8 . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C30 122.9(4) . . ?
C23 C22 C30 119.1(4) . . ?
C24 C23 O8 118.5(4) . . ?
C24 C23 C22 121.8(4) . . ?
O8 C23 C22 119.7(4) . . ?
C23 C24 C20 118.3(4) . . ?
C23 C24 C35 121.0(4) . . ?
C20 C24 C35 120.5(4) . . ?
C30 C25 H25A 109.5 . . ?
C30 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C30 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C26 H26A 109.5 . . ?
C36 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C36 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 H27A 109.5 . . ?
C32 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C32 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C28 H28A 109.5 . . ?
C34 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C34 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 O1 113.4(4) . . ?
O2 C29 H29A 108.9 . . ?
O1 C29 H29A 108.9 . . ?
O2 C29 H29B 108.9 . . ?
O1 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C3 C30 C22 107.9(3) . . ?
C3 C30 C25 113.9(4) . . ?
C22 C30 C25 112.7(4) . . ?
C3 C30 H30 107.3 . . ?
C22 C30 H30 107.3 . . ?
C25 C30 H30 107.3 . . ?
O6 C31 O5 113.6(4) . . ?
O6 C31 H31A 108.8 . . ?
O5 C31 H31A 108.8 . . ?
O6 C31 H31B 108.8 . . ?
O5 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C5 C32 C27 114.2(4) . . ?
C5 C32 C8 109.1(3) . . ?
C27 C32 C8 112.2(4) . . ?
C5 C32 H32 107.0 . . ?
C27 C32 H32 107.0 . . ?
C8 C32 H32 107.0 . . ?
O4 C33 O3 113.4(4) . . ?
O4 C33 H33A 108.9 . . ?
O3 C33 H33A 108.9 . . ?
O4 C33 H33B 108.9 . . ?
O3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C13 C34 C10 107.7(3) . . ?
C13 C34 C28 113.9(4) . . ?
C10 C34 C28 113.9(4) . . ?
C13 C34 H34 107.0 . . ?
C10 C34 H34 107.0 . . ?
C28 C34 H34 107.0 . . ?
N7 C35 C24 113.5(4) . . ?
N7 C35 H35A 108.9 . . ?
C24 C35 H35A 108.9 . . ?
N7 C35 H35B 108.9 . . ?
C24 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C16 C36 C19 109.1(4) . . ?
C16 C36 C26 113.1(4) . . ?
C19 C36 C26 112.9(4) . . ?
C16 C36 H36 107.1 . . ?
C19 C36 H36 107.1 . . ?
C26 C36 H36 107.1 . . ?
N3 C37 C12 113.2(4) . . ?
N3 C37 H37A 108.9 . . ?
C12 C37 H37A 108.9 . . ?
N3 C37 H37B 108.9 . . ?
C12 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
N5 C38 C18 113.9(3) . . ?
N5 C38 H38A 108.8 . . ?
C18 C38 H38A 108.8 . . ?
N5 C38 H38B 108.8 . . ?
C18 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N1 C39 C1 115.9(3) . . ?
N1 C39 H39A 108.3 . . ?
C1 C39 H39A 108.3 . . ?
N1 C39 H39B 108.3 . . ?
C1 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
O9 C40 O11 123.6(4) . . ?
O9 C40 C41 119.6(5) . . ?
O11 C40 C41 116.7(5) . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 C40 121.2(4) . . ?
C46 C41 C40 119.6(4) . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 C47 123.4(5) . . ?
C45 C44 C47 118.3(5) . . ?
C46 C45 C44 120.9(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C48 C47 C44 125.1(5) . . ?
C47 C48 C49 124.1(5) . . ?
C54 C49 C50 117.8(4) . . ?
C54 C49 C48 123.7(5) . . ?
C50 C49 C48 118.5(5) . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 C55 119.8(5) . . ?
C51 C52 C55 120.8(5) . . ?
C52 C53 C54 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C49 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
O12 C55 O10 124.9(4) . . ?
O12 C55 C52 119.4(5) . . ?
O10 C55 C52 115.7(5) . . ?
C90 C67 N5 105.9(5) . . ?
C90 C67 H67 127.1 . . ?
N5 C67 H67 127.1 . . ?
N8 C68 N7 111.4(4) . . ?
N8 C68 H68 124.3 . . ?
N7 C68 H68 124.3 . . ?
C87 C70 N3 104.9(5) . . ?
C87 C70 H70 127.5 . . ?
N3 C70 H70 127.5 . . ?
N3 C77 N4 111.9(4) . . ?
N3 C77 H77 124.1 . . ?
N4 C77 H77 124.1 . . ?
N6 C80 N5 110.6(4) . . ?
N6 C80 H80 124.7 . . ?
N5 C80 H80 124.7 . . ?
O8 C81 O7 113.6(4) . . ?
O8 C81 H81A 108.8 . . ?
O7 C81 H81A 108.8 . . ?
O8 C81 H81B 108.8 . . ?
O7 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
N1 C82 N2 111.3(4) . . ?
N1 C82 H82 124.3 . . ?
N2 C82 H82 124.3 . . ?
C92 C86 N7 106.6(5) . . ?
C92 C86 H86 126.7 . . ?
N7 C86 H86 126.7 . . ?
C70 C87 N4 110.7(4) . . ?
C70 C87 H87 124.7 . . ?
N4 C87 H87 124.7 . . ?
C67 C90 N6 109.6(4) . . ?
C67 C90 H90 125.2 . . ?
N6 C90 H90 125.2 . . ?
N13 C91 H91A 109.5 . . ?
N13 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N13 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C86 C92 N8 109.3(4) . . ?
C86 C92 H92 125.3 . . ?
N8 C92 H92 125.3 . . ?
C98 C94 N2 109.8(5) . . ?
C98 C94 H94 125.1 . . ?
N2 C94 H94 125.1 . . ?
N13 C95 H95A 109.5 . . ?
N13 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N13 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O22 C96 N13 102.5(16) . . ?
C94 C98 N1 106.8(5) . . ?
C94 C98 H98 126.6 . . ?
N1 C98 H98 126.6 . . ?
N10 C100 O14 111.4(10) . . ?
N9 C104 H10A 109.5 . . ?
N9 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
N9 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
N9 C105 H10D 109.5 . . ?
N9 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
N9 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
O18 C106 N9 124.3(9) . . ?
N10 C108 H10G 109.5 . . ?
N10 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
N10 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
N10 C109 H10J 109.5 . . ?
N10 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
N10 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C82 N1 C98 107.2(4) . . ?
C82 N1 C39 127.5(4) . . ?
C98 N1 C39 125.2(4) . . ?
C82 N2 C94 104.9(4) . . ?
C82 N2 Zn1 123.9(3) . . ?
C94 N2 Zn1 128.1(3) . . ?
C77 N3 C70 107.6(4) . . ?
C77 N3 C37 128.0(4) . . ?
C70 N3 C37 124.4(4) . . ?
C77 N4 C87 105.0(4) . . ?
C77 N4 Zn1 125.4(3) . . ?
C87 N4 Zn1 127.8(3) . . ?
C80 N5 C67 107.7(4) . . ?
C80 N5 C38 127.5(4) . . ?
C67 N5 C38 124.7(4) . . ?
C80 N6 C90 106.2(4) . . ?
C80 N6 Zn2 125.3(3) . . ?
C90 N6 Zn2 124.6(3) . . ?
C68 N7 C86 107.1(4) . . ?
C68 N7 C35 126.6(4) . . ?
C86 N7 C35 126.2(4) . . ?
C68 N8 C92 105.6(4) . . ?
C68 N8 Zn2 125.5(3) . . ?
C92 N8 Zn2 127.6(3) . . ?
C106 N9 C104 123.8(8) . . ?
C106 N9 C105 120.0(7) . . ?
C104 N9 C105 116.0(7) . . ?
C100 N10 C108 115.3(8) . . ?
C100 N10 C109 116.8(8) . . ?
C108 N10 C109 127.3(8) . . ?
C91 N13 C95 133.7(16) . . ?
C91 N13 C96 119.5(13) . . ?
C95 N13 C96 105.1(13) . . ?
C20 O1 C29 114.9(3) . . ?
C17 O2 C29 115.0(3) . . ?
C14 O3 C33 116.1(3) . . ?
C11 O4 C33 116.7(3) . . ?
C7 O5 C31 117.9(4) . . ?
C6 O6 C31 116.4(3) . . ?
C2 O7 C81 115.7(3) . . ?
C23 O8 C81 116.6(3) . . ?
C55 O10 Zn1 115.5(3) . 2_647 ?
C40 O11 Zn2 115.2(3) . . ?
Zn1 O13 Zn2 137.59(16) . . ?
Zn1 O13 H13 124(5) . . ?
Zn2 O13 H13 99(5) . . ?
O17 C101 O16 127.8(5) . . ?
O17 C101 H101 116(3) . . ?
O16 C101 H101 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O7 -177.5(3) . . . . ?
C39 C1 C2 O7 6.7(6) . . . . ?
C6 C1 C2 C3 5.3(6) . . . . ?
C39 C1 C2 C3 -170.5(4) . . . . ?
O7 C2 C3 C4 -179.8(3) . . . . ?
C1 C2 C3 C4 -2.7(6) . . . . ?
O7 C2 C3 C30 3.6(6) . . . . ?
C1 C2 C3 C30 -179.2(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C30 C3 C4 C5 176.4(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C4 C5 C32 -179.1(4) . . . . ?
C4 C5 C6 O6 178.4(4) . . . . ?
C32 C5 C6 O6 -2.6(6) . . . . ?
C4 C5 C6 C1 3.0(6) . . . . ?
C32 C5 C6 C1 -178.1(4) . . . . ?
C2 C1 C6 C5 -5.6(6) . . . . ?
C39 C1 C6 C5 170.2(4) . . . . ?
C2 C1 C6 O6 178.8(4) . . . . ?
C39 C1 C6 O6 -5.4(6) . . . . ?
O5 C7 C8 C9 -179.4(4) . . . . ?
C12 C7 C8 C9 -2.4(7) . . . . ?
O5 C7 C8 C32 1.8(6) . . . . ?
C12 C7 C8 C32 178.9(4) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C32 C8 C9 C10 180.0(4) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 C34 -177.0(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C34 C10 C11 C12 177.4(4) . . . . ?
C9 C10 C11 O4 179.2(4) . . . . ?
C34 C10 C11 O4 -4.3(6) . . . . ?
O4 C11 C12 C7 179.7(4) . . . . ?
C10 C11 C12 C7 -2.0(6) . . . . ?
O4 C11 C12 C37 -6.1(6) . . . . ?
C10 C11 C12 C37 172.2(4) . . . . ?
C8 C7 C12 C11 2.7(6) . . . . ?
O5 C7 C12 C11 179.9(4) . . . . ?
C8 C7 C12 C37 -171.5(4) . . . . ?
O5 C7 C12 C37 5.7(6) . . . . ?
C15 C13 C14 O3 -178.3(4) . . . . ?
C34 C13 C14 O3 4.8(6) . . . . ?
C15 C13 C14 C18 -2.9(6) . . . . ?
C34 C13 C14 C18 -179.8(4) . . . . ?
C14 C13 C15 C16 1.0(6) . . . . ?
C34 C13 C15 C16 177.9(4) . . . . ?
C13 C15 C16 C17 -0.5(6) . . . . ?
C13 C15 C16 C36 -179.3(4) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C36 C16 C17 C18 -179.4(4) . . . . ?
C15 C16 C17 O2 179.5(4) . . . . ?
C36 C16 C17 O2 -1.6(6) . . . . ?
O2 C17 C18 C14 178.6(4) . . . . ?
C16 C17 C18 C14 -3.6(6) . . . . ?
O2 C17 C18 C38 -7.7(6) . . . . ?
C16 C17 C18 C38 170.1(4) . . . . ?
O3 C14 C18 C17 179.6(3) . . . . ?
C13 C14 C18 C17 4.1(6) . . . . ?
O3 C14 C18 C38 6.0(6) . . . . ?
C13 C14 C18 C38 -169.5(4) . . . . ?
C21 C19 C20 O1 -179.7(4) . . . . ?
C36 C19 C20 O1 0.7(6) . . . . ?
C21 C19 C20 C24 -1.9(6) . . . . ?
C36 C19 C20 C24 178.5(4) . . . . ?
C20 C19 C21 C22 0.0(6) . . . . ?
C36 C19 C21 C22 179.5(4) . . . . ?
C19 C21 C22 C23 -0.3(6) . . . . ?
C19 C21 C22 C30 -177.7(4) . . . . ?
C21 C22 C23 C24 2.7(7) . . . . ?
C30 C22 C23 C24 -179.8(4) . . . . ?
C21 C22 C23 O8 -179.1(4) . . . . ?
C30 C22 C23 O8 -1.6(6) . . . . ?
O8 C23 C24 C20 177.3(4) . . . . ?
C22 C23 C24 C20 -4.5(6) . . . . ?
O8 C23 C24 C35 -7.1(6) . . . . ?
C22 C23 C24 C35 171.2(4) . . . . ?
C19 C20 C24 C23 4.1(6) . . . . ?
O1 C20 C24 C23 -178.0(4) . . . . ?
C19 C20 C24 C35 -171.6(4) . . . . ?
O1 C20 C24 C35 6.3(6) . . . . ?
C4 C3 C30 C22 -88.7(5) . . . . ?
C2 C3 C30 C22 87.7(5) . . . . ?
C4 C3 C30 C25 37.2(6) . . . . ?
C2 C3 C30 C25 -146.4(4) . . . . ?
C21 C22 C30 C3 88.9(5) . . . . ?
C23 C22 C30 C3 -88.5(5) . . . . ?
C21 C22 C30 C25 -37.7(6) . . . . ?
C23 C22 C30 C25 144.9(4) . . . . ?
C6 C5 C32 C27 146.8(4) . . . . ?
C4 C5 C32 C27 -34.3(6) . . . . ?
C6 C5 C32 C8 -86.8(5) . . . . ?
C4 C5 C32 C8 92.1(5) . . . . ?
C9 C8 C32 C5 -91.7(5) . . . . ?
C7 C8 C32 C5 86.9(5) . . . . ?
C9 C8 C32 C27 35.8(6) . . . . ?
C7 C8 C32 C27 -145.5(4) . . . . ?
C15 C13 C34 C10 -91.1(5) . . . . ?
C14 C13 C34 C10 85.8(5) . . . . ?
C15 C13 C34 C28 36.3(6) . . . . ?
C14 C13 C34 C28 -146.9(4) . . . . ?
C9 C10 C34 C13 90.2(5) . . . . ?
C11 C10 C34 C13 -86.1(5) . . . . ?
C9 C10 C34 C28 -37.1(6) . . . . ?
C11 C10 C34 C28 146.6(4) . . . . ?
C23 C24 C35 N7 119.4(5) . . . . ?
C20 C24 C35 N7 -65.0(6) . . . . ?
C15 C16 C36 C19 92.0(5) . . . . ?
C17 C16 C36 C19 -86.9(5) . . . . ?
C15 C16 C36 C26 -34.7(6) . . . . ?
C17 C16 C36 C26 146.5(4) . . . . ?
C20 C19 C36 C16 87.5(5) . . . . ?
C21 C19 C36 C16 -92.1(5) . . . . ?
C20 C19 C36 C26 -145.7(4) . . . . ?
C21 C19 C36 C26 34.7(6) . . . . ?
C11 C12 C37 N3 121.2(5) . . . . ?
C7 C12 C37 N3 -64.7(6) . . . . ?
C17 C18 C38 N5 70.3(6) . . . . ?
C14 C18 C38 N5 -116.1(5) . . . . ?
C2 C1 C39 N1 -114.3(5) . . . . ?
C6 C1 C39 N1 70.0(6) . . . . ?
O9 C40 C41 C42 172.2(5) . . . . ?
O11 C40 C41 C42 -7.5(7) . . . . ?
O9 C40 C41 C46 -8.7(7) . . . . ?
O11 C40 C41 C46 171.6(4) . . . . ?
C46 C41 C42 C43 -1.0(7) . . . . ?
C40 C41 C42 C43 178.1(5) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C42 C43 C44 C45 1.4(7) . . . . ?
C42 C43 C44 C47 -177.4(5) . . . . ?
C43 C44 C45 C46 -1.2(7) . . . . ?
C47 C44 C45 C46 177.6(4) . . . . ?
C44 C45 C46 C41 -0.1(8) . . . . ?
C42 C41 C46 C45 1.2(7) . . . . ?
C40 C41 C46 C45 -177.9(4) . . . . ?
C43 C44 C47 C48 11.8(8) . . . . ?
C45 C44 C47 C48 -167.0(5) . . . . ?
C44 C47 C48 C49 174.9(4) . . . . ?
C47 C48 C49 C54 -6.9(8) . . . . ?
C47 C48 C49 C50 175.2(5) . . . . ?
C54 C49 C50 C51 -1.4(7) . . . . ?
C48 C49 C50 C51 176.6(4) . . . . ?
C49 C50 C51 C52 -1.6(8) . . . . ?
C50 C51 C52 C53 3.4(7) . . . . ?
C50 C51 C52 C55 -176.2(5) . . . . ?
C51 C52 C53 C54 -2.1(7) . . . . ?
C55 C52 C53 C54 177.4(4) . . . . ?
C52 C53 C54 C49 -1.0(7) . . . . ?
C50 C49 C54 C53 2.7(7) . . . . ?
C48 C49 C54 C53 -175.2(4) . . . . ?
C53 C52 C55 O12 10.5(7) . . . . ?
C51 C52 C55 O12 -170.0(5) . . . . ?
C53 C52 C55 O10 -168.4(4) . . . . ?
C51 C52 C55 O10 11.2(7) . . . . ?
N3 C70 C87 N4 0.7(5) . . . . ?
N5 C67 C90 N6 0.0(6) . . . . ?
N7 C86 C92 N8 -0.5(6) . . . . ?
N2 C94 C98 N1 0.2(7) . . . . ?
N2 C82 N1 C98 -0.2(6) . . . . ?
N2 C82 N1 C39 177.7(4) . . . . ?
C94 C98 N1 C82 0.0(6) . . . . ?
C94 C98 N1 C39 -177.9(5) . . . . ?
C1 C39 N1 C82 35.4(7) . . . . ?
C1 C39 N1 C98 -147.1(5) . . . . ?
N1 C82 N2 C94 0.3(6) . . . . ?
N1 C82 N2 Zn1 161.8(3) . . . . ?
C98 C94 N2 C82 -0.3(7) . . . . ?
C98 C94 N2 Zn1 -160.7(4) . . . . ?
N4 C77 N3 C70 -0.5(5) . . . . ?
N4 C77 N3 C37 -177.4(4) . . . . ?
C87 C70 N3 C77 -0.2(5) . . . . ?
C87 C70 N3 C37 176.9(4) . . . . ?
C12 C37 N3 C77 -46.5(6) . . . . ?
C12 C37 N3 C70 137.0(4) . . . . ?
N3 C77 N4 C87 0.9(5) . . . . ?
N3 C77 N4 Zn1 -164.6(3) . . . . ?
C70 C87 N4 C77 -1.0(5) . . . . ?
C70 C87 N4 Zn1 164.1(3) . . . . ?
N6 C80 N5 C67 0.2(5) . . . . ?
N6 C80 N5 C38 177.8(4) . . . . ?
C90 C67 N5 C80 -0.1(5) . . . . ?
C90 C67 N5 C38 -177.8(4) . . . . ?
C18 C38 N5 C80 41.2(7) . . . . ?
C18 C38 N5 C67 -141.5(5) . . . . ?
N5 C80 N6 C90 -0.2(5) . . . . ?
N5 C80 N6 Zn2 158.1(3) . . . . ?
C67 C90 N6 C80 0.1(6) . . . . ?
C67 C90 N6 Zn2 -158.4(3) . . . . ?
N8 C68 N7 C86 0.2(5) . . . . ?
N8 C68 N7 C35 -176.2(4) . . . . ?
C92 C86 N7 C68 0.2(5) . . . . ?
C92 C86 N7 C35 176.6(4) . . . . ?
C24 C35 N7 C68 -42.9(6) . . . . ?
C24 C35 N7 C86 141.3(5) . . . . ?
N7 C68 N8 C92 -0.5(5) . . . . ?
N7 C68 N8 Zn2 -168.0(3) . . . . ?
C86 C92 N8 C68 0.6(6) . . . . ?
C86 C92 N8 Zn2 167.8(3) . . . . ?
O18 C106 N9 C104 -172.4(9) . . . . ?
O18 C106 N9 C105 1.8(14) . . . . ?
O14 C100 N10 C108 179.6(7) . . . . ?
O14 C100 N10 C109 -8.4(11) . . . . ?
O22 C96 N13 C91 -16(3) . . . . ?
O22 C96 N13 C95 176.7(14) . . . . ?
C19 C20 O1 C29 -77.8(5) . . . . ?
C24 C20 O1 C29 104.3(4) . . . . ?
O2 C29 O1 C20 98.1(4) . . . . ?
C18 C17 O2 C29 -104.7(4) . . . . ?
C16 C17 O2 C29 77.4(5) . . . . ?
O1 C29 O2 C17 -97.4(5) . . . . ?
C18 C14 O3 C33 103.6(5) . . . . ?
C13 C14 O3 C33 -80.8(5) . . . . ?
O4 C33 O3 C14 92.4(4) . . . . ?
C12 C11 O4 C33 -100.0(5) . . . . ?
C10 C11 O4 C33 81.6(5) . . . . ?
O3 C33 O4 C11 -94.0(4) . . . . ?
C8 C7 O5 C31 -77.4(5) . . . . ?
C12 C7 O5 C31 105.4(4) . . . . ?
O6 C31 O5 C7 92.9(4) . . . . ?
C5 C6 O6 C31 79.6(5) . . . . ?
C1 C6 O6 C31 -104.7(4) . . . . ?
O5 C31 O6 C6 -93.4(5) . . . . ?
C1 C2 O7 C81 102.3(5) . . . . ?
C3 C2 O7 C81 -80.5(5) . . . . ?
O8 C81 O7 C2 95.1(5) . . . . ?
C24 C23 O8 C81 -103.1(5) . . . . ?
C22 C23 O8 C81 78.6(5) . . . . ?
O7 C81 O8 C23 -94.7(4) . . . . ?
O12 C55 O10 Zn1 4.0(7) . . . 2_647 ?
C52 C55 O10 Zn1 -177.2(3) . . . 2_647 ?
O9 C40 O11 Zn2 -4.6(7) . . . . ?
C41 C40 O11 Zn2 175.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C33 H33B O17 0.97 2.38 3.312(6) 159.8 . yes
C33 H33A O14 0.97 2.59 3.230(10) 123.7 . yes
C68 H68 O16 0.93 2.25 3.143(7) 160.2 . yes
C77 H77 O17 0.93 2.28 3.159(6) 157.5 . yes
C80 H80 O17 0.93 2.24 3.128(6) 159.3 . yes
C81 H81A O22 0.97 2.59 3.265(13) 126.9 1_465 yes
C81 H81B O16 0.97 2.51 3.465(6) 167.8 . yes
C82 H82 O16 0.93 2.20 3.105(7) 164.1 . yes
C87 H87 O12 0.93 2.53 3.186(6) 128.2 2_647 yes
C90 H90 O5 0.93 2.45 3.093(6) 126.7 1_655 yes
C90 H90 O9 0.93 2.43 3.099(6) 129.0 . yes
C91 H91A O22 0.96 1.97 2.41(2) 105.4 . yes
C92 H92 O6 0.93 2.48 3.202(6) 134.4 1_655 yes
C92 H92 O9 0.93 2.60 3.238(6) 126.3 . yes
C94 H94 O12 0.93 2.56 3.199(6) 126.4 2_647 yes
C108 H10I O10 0.96 2.45 3.381(8) 163.4 2_647 yes

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.078


####################################################################### 
# 
# 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_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 2127075'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C134 H116 N16 O30 Zn4,H2O'
_chemical_formula_sum            'C134 H118 N16 O31 Zn4'
_chemical_formula_weight         2709.92

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'

_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                   12.6930(6)
_cell_length_b                   13.1976(8)
_cell_length_c                   22.9243(15)
_cell_angle_alpha                81.532(5)
_cell_angle_beta                 80.885(5)
_cell_angle_gamma                67.896(5)
_cell_volume                     3496.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7215
_cell_measurement_theta_min      3.0488
_cell_measurement_theta_max      29.2044

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1402
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            26490
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15972
_reflns_number_gt                11341
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0490P)²+0.8522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15972
_refine_ls_number_parameters     837
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_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 0.71178(2) 1.53197(3) -0.19411(2) 0.04036(9) Uani 1 1 d . . . . .
Zn2 Zn 0.49314(2) 1.41867(2) -0.16484(2) 0.03675(9) Uani 1 1 d . . . . .
C1 C 0.3896(2) 1.9399(2) -0.42893(10) 0.0358(6) Uani 1 1 d . . . . .
H1 H 0.317515 1.994075 -0.431385 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4141(2) 1.8426(2) -0.45315(10) 0.0358(6) Uani 1 1 d . . . . .
C3 C 0.5229(2) 1.7617(2) -0.44897(10) 0.0366(6) Uani 1 1 d . . . . .
C4 C 0.6056(2) 1.7792(2) -0.42331(10) 0.0376(6) Uani 1 1 d . . . . .
C5 C 0.5753(2) 1.8769(2) -0.39805(10) 0.0374(6) Uani 1 1 d . . . . .
C6 C 0.4683(2) 1.9600(2) -0.40109(10) 0.0363(6) Uani 1 1 d . . . . .
C7 C 0.4399(2) 2.0655(2) -0.37367(11) 0.0403(6) Uani 1 1 d . . . . .
H7 H 0.512066 2.077212 -0.375112 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3600(3) 2.1662(2) -0.40787(13) 0.0558(8) Uani 1 1 d . . . . .
H8A H 0.345158 2.230452 -0.388289 0.084 Uiso 1 1 calc R U . . .
H8B H 0.395376 2.174869 -0.447556 0.084 Uiso 1 1 calc R U . . .
H8C H 0.289172 2.156434 -0.409209 0.084 Uiso 1 1 calc R U . . .
C9 C 0.3962(2) 2.0512(2) -0.30848(11) 0.0353(5) Uani 1 1 d . . . . .
C10 C 0.4717(2) 2.0094(2) -0.26558(12) 0.0376(6) Uani 1 1 d . . . . .
C11 C 0.6451(2) 1.8804(2) -0.30793(12) 0.0441(6) Uani 1 1 d . . . . .
H11A H 0.601087 1.833515 -0.294303 0.053 Uiso 1 1 calc R U . . .
H11B H 0.719841 1.844112 -0.293982 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4355(2) 1.9968(2) -0.20526(11) 0.0388(6) Uani 1 1 d . . . . .
C13 C 0.3196(2) 2.0189(2) -0.18885(11) 0.0369(6) Uani 1 1 d . . . . .
C14 C 0.3080(2) 1.6504(2) -0.42144(10) 0.0342(5) Uani 1 1 d . . . . .
C15 C 0.2802(2) 2.0771(2) -0.28897(11) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.227836 2.105353 -0.316792 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5170(2) 1.9681(2) -0.15920(13) 0.0475(7) Uani 1 1 d . . . . .
H16A H 0.556346 2.019910 -0.165740 0.057 Uiso 1 1 calc R U . . .
H16B H 0.473288 1.976665 -0.120320 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2399(2) 2.0623(2) -0.22998(11) 0.0352(5) Uani 1 1 d . . . . .
C18 C 0.1133(2) 2.0874(2) -0.20918(12) 0.0403(6) Uani 1 1 d . . . . .
H18 H 0.101019 2.102062 -0.167470 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0342(2) 2.1895(2) -0.24289(14) 0.0531(7) Uani 1 1 d . . . . .
H19A H 0.054674 2.251408 -0.239985 0.080 Uiso 1 1 calc R U . . .
H19B H 0.041962 2.177203 -0.283867 0.080 Uiso 1 1 calc R U . . .
H19C H -0.043635 2.203837 -0.225990 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2555(2) 1.9062(2) -0.11168(12) 0.0460(7) Uani 1 1 d . . . . .
H20A H 0.278234 1.876750 -0.072382 0.055 Uiso 1 1 calc R U . . .
H20B H 0.299398 1.851322 -0.138783 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5127(2) 1.5828(2) -0.44066(12) 0.0440(6) Uani 1 1 d . . . . .
H21A H 0.569456 1.510543 -0.447124 0.053 Uiso 1 1 calc R U . . .
H21B H 0.505090 1.592149 -0.398827 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1569(2) 1.6587(2) -0.34332(11) 0.0358(6) Uani 1 1 d . . . . .
C23 C 0.10850(19) 1.7724(2) -0.35450(11) 0.0354(6) Uani 1 1 d . . . . .
C24 C 0.00128(19) 1.8370(2) -0.31703(12) 0.0411(6) Uani 1 1 d . . . . .
H24 H -0.041156 1.787922 -0.302990 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0783(2) 1.9373(3) -0.35221(14) 0.0540(8) Uani 1 1 d . . . . .
H25A H -0.144601 1.974999 -0.326333 0.081 Uiso 1 1 calc R U . . .
H25B H -0.038465 1.986007 -0.368316 0.081 Uiso 1 1 calc R U . . .
H25C H -0.101557 1.913406 -0.383957 0.081 Uiso 1 1 calc R U . . .
C26 C 0.05415(19) 1.9611(2) -0.26038(11) 0.0375(6) Uani 1 1 d . . . . .
H26 H 0.043349 2.012354 -0.293515 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1645(2) 1.8226(2) -0.39983(10) 0.0359(6) Uani 1 1 d . . . . .
H27 H 0.134228 1.898619 -0.407580 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2456(3) 1.9229(3) -0.51514(12) 0.0550(8) Uani 1 1 d . . . . .
H28A H 0.191871 1.903507 -0.531852 0.082 Uiso 1 1 calc R U . . .
H28B H 0.205070 1.978003 -0.488299 0.082 Uiso 1 1 calc R U . . .
H28C H 0.290047 1.951221 -0.546377 0.082 Uiso 1 1 calc R U . . .
C29 C 0.7270(2) 1.6989(3) -0.42720(12) 0.0498(7) Uani 1 1 d . . . . .
H29A H 0.733824 1.642512 -0.451836 0.060 Uiso 1 1 calc R U . . .
H29B H 0.776833 1.737223 -0.446800 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8736(2) 1.6245(3) -0.35405(13) 0.0553(8) Uani 1 1 d . . . . .
H30 H 0.932655 1.642722 -0.376735 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8760(2) 1.5724(3) -0.29940(14) 0.0564(8) Uani 1 1 d . . . . .
H31 H 0.938428 1.547166 -0.277669 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7142(3) 1.8268(3) -0.14918(18) 0.0757(11) Uani 1 1 d . . . . .
H32 H 0.749395 1.872596 -0.140853 0.091 Uiso 1 1 calc R U . . .
C33 C 0.7629(3) 1.7187(3) -0.1537(2) 0.0801(12) Uani 1 1 d . . . . .
H33 H 0.839173 1.676574 -0.149553 0.096 Uiso 1 1 calc R U . . .
C34 C 0.5886(2) 1.7655(2) -0.16870(12) 0.0415(6) Uani 1 1 d . . . . .
H34 H 0.519995 1.763156 -0.176674 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2546(2) 1.5956(2) -0.37703(11) 0.0362(6) Uani 1 1 d . . . . .
C38 C 0.0814(2) 1.7360(2) -0.10433(12) 0.0499(7) Uani 1 1 d . . . . .
H38A H 0.079368 1.775388 -0.071387 0.060 Uiso 1 1 calc R U . . .
H38B H 0.011194 1.720903 -0.099094 0.060 Uiso 1 1 calc R U . . .
C39 C 0.1761(3) 1.5401(3) -0.06453(15) 0.0653(9) Uani 1 1 d . . . . .
H39 H 0.114831 1.533918 -0.037960 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2792(3) 1.4616(3) -0.07405(15) 0.0651(9) Uani 1 1 d . . . . .
H40 H 0.301651 1.390656 -0.055062 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2824(2) 1.6048(2) -0.13066(11) 0.0380(6) Uani 1 1 d . . . . .
H41 H 0.307069 1.652977 -0.157996 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3617(2) 1.3206(2) -0.22664(13) 0.0492(7) Uani 1 1 d . . . . .
H42 H 0.358459 1.268461 -0.195060 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3072(2) 1.3421(2) -0.27531(13) 0.0499(7) Uani 1 1 d . . . . .
H43 H 0.259867 1.307781 -0.283463 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2955(2) 1.4718(2) -0.36915(11) 0.0423(6) Uani 1 1 d . . . . .
H44A H 0.233818 1.449117 -0.374826 0.051 Uiso 1 1 calc R U . . .
H44B H 0.358204 1.442798 -0.399631 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5640(2) 1.2159(2) -0.10229(12) 0.0406(6) Uani 1 1 d . . . . .
C46 C 0.6481(2) 1.1164(2) -0.07229(11) 0.0342(5) Uani 1 1 d . . . . .
C47 C 0.7650(2) 1.0857(2) -0.08684(11) 0.0392(6) Uani 1 1 d . . . . .
H47 H 0.793824 1.125804 -0.117612 0.047 Uiso 1 1 calc R U . . .
C48 C 0.83999(19) 0.9960(2) -0.05620(11) 0.0378(6) Uani 1 1 d . . . . .
H48 H 0.918344 0.976557 -0.067020 0.045 Uiso 1 1 calc R U . . .
C49 C 1.1557(2) 1.2383(2) -0.05903(13) 0.0495(7) Uani 1 1 d . . . . .
H49 H 1.227447 1.238720 -0.055329 0.059 Uiso 1 1 calc R U . . .
C50 C 1.0864(2) 1.3195(2) -0.09616(14) 0.0523(8) Uani 1 1 d . . . . .
H50 H 1.112395 1.372653 -0.117618 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7087(2) 1.6076(2) -0.32446(12) 0.0427(6) Uani 1 1 d . . . . .
H51 H 0.633541 1.612426 -0.323749 0.051 Uiso 1 1 calc R U . . .
C52 C 0.9048(2) 1.4101(2) -0.14297(12) 0.0434(6) Uani 1 1 d . . . . .
C53 C 0.05227(19) 1.7890(2) -0.21230(11) 0.0373(6) Uani 1 1 d . . . . .
C54 C 0.10428(19) 1.9056(2) -0.16159(11) 0.0375(6) Uani 1 1 d . . . . .
C56 C 0.4037(2) 1.4495(2) -0.28235(11) 0.0389(6) Uani 1 1 d . . . . .
H56 H 0.434440 1.503335 -0.296782 0.047 Uiso 1 1 calc R U . . .
C65 C 0.3252(2) 1.8210(2) -0.48150(10) 0.0393(6) Uani 1 1 d . . . . .
H65 H 0.367029 1.768264 -0.510663 0.047 Uiso 1 1 calc R U . . .
C66 C 0.2631(2) 1.7640(2) -0.43373(10) 0.0348(5) Uani 1 1 d . . . . .
C67 C 0.03553(18) 1.8645(2) -0.26247(11) 0.0358(6) Uani 1 1 d . . . . .
C68 C 0.08814(19) 1.9842(2) -0.21095(11) 0.0369(6) Uani 1 1 d . . . . .
C69 C 0.08331(19) 1.8097(2) -0.16084(11) 0.0372(6) Uani 1 1 d . . . . .
C70 C 0.1196(2) 1.6058(2) -0.23969(12) 0.0425(6) Uani 1 1 d . . . . .
H70A H 0.122215 1.536573 -0.217460 0.051 Uiso 1 1 calc R U . . .
H70B H 0.192596 1.613071 -0.238994 0.051 Uiso 1 1 calc R U . . .
C80 C 0.97819(19) 1.3219(2) -0.10161(11) 0.0369(6) Uani 1 1 d . . . . .
C81 C 0.94195(19) 1.2424(2) -0.06982(11) 0.0366(6) Uani 1 1 d . . . . .
H81 H 0.869122 1.243712 -0.072550 0.044 Uiso 1 1 calc R U . . .
C82 C 1.01322(19) 1.1599(2) -0.03356(11) 0.0348(5) Uani 1 1 d . . . . .
H82 H 0.987886 1.105605 -0.013040 0.042 Uiso 1 1 calc R U . . .
C83 C 0.60774(19) 1.0539(2) -0.02742(11) 0.0386(6) Uani 1 1 d . . . . .
H83 H 0.529254 1.072035 -0.017781 0.046 Uiso 1 1 calc R U . . .
C84 C 0.68230(19) 0.9645(2) 0.00345(11) 0.0363(6) Uani 1 1 d . . . . .
H84 H 0.652982 0.923615 0.033506 0.044 Uiso 1 1 calc R U . . .
C85 C 0.80046(18) 0.93454(19) -0.00961(10) 0.0299(5) Uani 1 1 d . . . . .
C86 C 1.12131(19) 1.1566(2) -0.02721(10) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.33428(17) 1.42360(17) -0.31049(9) 0.0373(5) Uani 1 1 d . . . . .
N2 N 0.42283(17) 1.38853(18) -0.23127(10) 0.0408(5) Uani 1 1 d . . . . .
N3 N 0.17780(17) 1.63119(18) -0.10128(9) 0.0388(5) Uani 1 1 d . . . . .
N4 N 0.34662(17) 1.50186(18) -0.11611(9) 0.0396(5) Uani 1 1 d . . . . .
N5 N 0.76687(17) 1.64605(19) -0.37023(9) 0.0420(5) Uani 1 1 d . . . . .
N6 N 0.77211(17) 1.56176(19) -0.28019(10) 0.0438(5) Uani 1 1 d . . . . .
N7 N 0.60226(17) 1.85692(19) -0.15923(10) 0.0414(5) Uani 1 1 d . . . . .
N8 N 0.68360(17) 1.67923(19) -0.16542(10) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.55228(15) 1.66386(16) -0.47441(7) 0.0443(4) Uani 1 1 d . . . . .
O2 O 0.40585(15) 1.58811(15) -0.45548(7) 0.0428(4) Uani 1 1 d . . . . .
O3 O 0.10453(14) 1.60279(15) -0.29945(8) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.03233(14) 1.69248(16) -0.21117(8) 0.0448(4) Uani 1 1 d . . . . .
O5 O 0.13719(14) 1.92553(16) -0.11078(8) 0.0460(5) Uani 1 1 d . . . . .
O6 O 0.28269(15) 2.00218(16) -0.12922(7) 0.0452(4) Uani 1 1 d . . . . .
O7 O 0.58976(14) 1.98113(16) -0.28254(8) 0.0444(4) Uani 1 1 d . . . . .
O8 O 0.65895(14) 1.89242(16) -0.37115(8) 0.0435(4) Uani 1 1 d . . . . .
O10 O 0.80645(15) 1.40757(16) -0.14621(9) 0.0520(5) Uani 1 1 d . . . . .
O11 O 0.60397(14) 1.28785(15) -0.12914(8) 0.0476(5) Uani 1 1 d . . . . .
O12 O 0.94095(17) 1.47928(18) -0.17144(10) 0.0654(6) Uani 1 1 d . . . . .
O13 O 0.46361(16) 1.22446(18) -0.09983(10) 0.0610(6) Uani 1 1 d . . . . .
O19 O 0.3884(2) 1.7453(3) -0.22564(10) 0.0843(8) Uani 1 1 d . . . . .
O20 O 0.4420(2) 1.6736(2) -0.30852(13) 0.0898(9) Uani 1 1 d . . . . .
O9 O 0.56808(15) 1.51950(17) -0.19833(9) 0.0497(5) Uani 1 1 d D . . . .
H9 H 0.526(2) 1.563(2) -0.2156(13) 0.062(11) Uiso 1 1 d D . . . .
C55 C 0.3851(2) 1.7464(3) -0.27806(13) 0.0418(6) Uani 1 1 d . . . . .
H55 H 0.332(3) 1.810(3) -0.2969(16) 0.085(11) Uiso 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 O9 1.9105(17) . ?
Zn1 O10 1.9358(17) . ?
Zn1 N8 2.029(2) . ?
Zn1 N6 2.038(2) . ?
Zn2 O9 1.9197(18) . ?
Zn2 O11 1.9365(17) . ?
Zn2 N4 2.020(2) . ?
Zn2 N2 2.037(2) . ?
C1 C2 1.382(4) . ?
C1 C6 1.388(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(3) . ?
C2 C65 1.518(3) . ?
C3 C4 1.385(3) . ?
C3 O1 1.391(3) . ?
C4 C5 1.386(4) . ?
C4 C29 1.504(4) . ?
C5 C6 1.393(4) . ?
C5 O8 1.399(3) . ?
C6 C7 1.506(4) . ?
C7 C9 1.520(3) . ?
C7 C8 1.530(4) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.389(3) . ?
C9 C15 1.395(3) . ?
C10 C12 1.392(4) . ?
C10 O7 1.405(3) . ?
C11 O7 1.412(3) . ?
C11 O8 1.425(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.387(3) . ?
C12 C16 1.505(3) . ?
C13 O6 1.387(3) . ?
C13 C17 1.395(3) . ?
C14 C66 1.391(3) . ?
C14 O2 1.393(3) . ?
C14 C35 1.397(3) . ?
C15 C17 1.381(3) . ?
C15 H15 0.9300 . ?
C16 N7 1.459(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(3) . ?
C18 C68 1.519(4) . ?
C18 C19 1.530(4) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O6 1.421(3) . ?
C20 O5 1.423(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O2 1.424(3) . ?
C21 O1 1.426(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.391(4) . ?
C22 C35 1.392(4) . ?
C22 O3 1.392(3) . ?
C23 C27 1.393(3) . ?
C23 C24 1.513(4) . ?
C24 C67 1.520(4) . ?
C24 C25 1.536(4) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C68 1.385(4) . ?
C26 C67 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C66 1.382(4) . ?
C27 H27 0.9300 . ?
C28 C65 1.530(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.458(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.337(4) . ?
C30 N5 1.376(3) . ?
C30 H30 0.9300 . ?
C31 N6 1.374(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.337(5) . ?
C32 N7 1.372(3) . ?
C32 H32 0.9300 . ?
C33 N8 1.370(4) . ?
C33 H33 0.9300 . ?
C34 N8 1.314(3) . ?
C34 N7 1.334(3) . ?
C34 H34 0.9300 . ?
C35 C44 1.509(4) . ?
C38 N3 1.463(3) . ?
C38 C69 1.504(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.338(4) . ?
C39 N3 1.368(3) . ?
C39 H39 0.9300 . ?
C40 N4 1.369(3) . ?
C40 H40 0.9300 . ?
C41 N4 1.320(3) . ?
C41 N3 1.332(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.344(4) . ?
C42 N2 1.373(3) . ?
C42 H42 0.9300 . ?
C43 N1 1.365(3) . ?
C43 H43 0.9300 . ?
C44 N1 1.475(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O13 1.229(3) . ?
C45 O11 1.277(3) . ?
C45 C46 1.499(3) . ?
C46 C83 1.380(3) . ?
C46 C47 1.382(3) . ?
C47 C48 1.385(3) . ?
C47 H47 0.9300 . ?
C48 C85 1.390(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.380(3) . ?
C49 C86 1.381(3) . ?
C49 H49 0.9300 . ?
C50 C80 1.387(3) . ?
C50 H50 0.9300 . ?
C51 N6 1.325(3) . ?
C51 N5 1.335(3) . ?
C51 H51 0.9300 . ?
C52 O12 1.231(3) . ?
C52 O10 1.276(3) . ?
C52 C80 1.503(3) . ?
C53 O4 1.386(3) . ?
C53 C67 1.393(3) . ?
C53 C69 1.394(4) . ?
C54 C69 1.384(4) . ?
C54 O5 1.389(3) . ?
C54 C68 1.402(3) . ?
C56 N2 1.320(3) . ?
C56 N1 1.334(3) . ?
C56 H56 0.9300 . ?
C65 C66 1.522(3) . ?
C65 H65 0.9800 . ?
C70 O4 1.414(3) . ?
C70 O3 1.421(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C80 C81 1.370(3) . ?
C81 C82 1.387(3) . ?
C81 H81 0.9300 . ?
C82 C86 1.386(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.383(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.393(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.487(3) 2_775 ?
O19 C55 1.207(3) . ?
O20 C55 1.203(4) . ?
O9 H9 0.734(17) . ?
C55 H55 0.96(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Zn1 O10 110.82(8) . . ?
O9 Zn1 N8 109.14(9) . . ?
O10 Zn1 N8 113.72(9) . . ?
O9 Zn1 N6 104.68(8) . . ?
O10 Zn1 N6 118.61(9) . . ?
N8 Zn1 N6 98.84(9) . . ?
O9 Zn2 O11 108.72(8) . . ?
O9 Zn2 N4 108.26(9) . . ?
O11 Zn2 N4 119.95(8) . . ?
O9 Zn2 N2 107.45(9) . . ?
O11 Zn2 N2 113.32(9) . . ?
N4 Zn2 N2 98.23(8) . . ?
C2 C1 C6 122.7(2) . . ?
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 C65 121.7(2) . . ?
C3 C2 C65 120.3(2) . . ?
C4 C3 O1 118.6(2) . . ?
C4 C3 C2 121.5(3) . . ?
O1 C3 C2 119.8(2) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C29 120.9(3) . . ?
C5 C4 C29 120.8(2) . . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 O8 117.4(2) . . ?
C6 C5 O8 120.0(2) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C7 122.3(2) . . ?
C5 C6 C7 120.6(2) . . ?
C6 C7 C9 109.4(2) . . ?
C6 C7 C8 113.4(2) . . ?
C9 C7 C8 113.4(2) . . ?
C6 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C15 117.0(2) . . ?
C10 C9 C7 120.8(2) . . ?
C15 C9 C7 122.2(2) . . ?
C9 C10 C12 122.8(2) . . ?
C9 C10 O7 119.6(2) . . ?
C12 C10 O7 117.5(2) . . ?
O7 C11 O8 113.5(2) . . ?
O7 C11 H11A 108.9 . . ?
O8 C11 H11A 108.9 . . ?
O7 C11 H11B 108.9 . . ?
O8 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C10 117.4(2) . . ?
C13 C12 C16 120.9(2) . . ?
C10 C12 C16 121.5(2) . . ?
O6 C13 C12 118.2(2) . . ?
O6 C13 C17 119.8(2) . . ?
C12 C13 C17 121.9(2) . . ?
C66 C14 O2 119.9(2) . . ?
C66 C14 C35 121.6(2) . . ?
O2 C14 C35 118.4(2) . . ?
C17 C15 C9 122.6(2) . . ?
C17 C15 H15 118.7 . . ?
C9 C15 H15 118.7 . . ?
N7 C16 C12 114.2(2) . . ?
N7 C16 H16A 108.7 . . ?
C12 C16 H16A 108.7 . . ?
N7 C16 H16B 108.7 . . ?
C12 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C15 C17 C13 118.0(2) . . ?
C15 C17 C18 122.3(2) . . ?
C13 C17 C18 119.6(2) . . ?
C68 C18 C17 108.0(2) . . ?
C68 C18 C19 113.8(2) . . ?
C17 C18 C19 113.5(2) . . ?
C68 C18 H18 107.1 . . ?
C17 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O5 113.3(2) . . ?
O6 C20 H20A 108.9 . . ?
O5 C20 H20A 108.9 . . ?
O6 C20 H20B 108.9 . . ?
O5 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O2 C21 O1 113.2(2) . . ?
O2 C21 H21A 108.9 . . ?
O1 C21 H21A 108.9 . . ?
O2 C21 H21B 108.9 . . ?
O1 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C35 122.3(2) . . ?
C23 C22 O3 120.5(2) . . ?
C35 C22 O3 117.1(2) . . ?
C22 C23 C27 117.3(2) . . ?
C22 C23 C24 120.2(2) . . ?
C27 C23 C24 122.5(2) . . ?
C23 C24 C67 108.73(18) . . ?
C23 C24 C25 113.1(2) . . ?
C67 C24 C25 113.9(2) . . ?
C23 C24 H24 106.9 . . ?
C67 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C26 C67 122.6(2) . . ?
C68 C26 H26 118.7 . . ?
C67 C26 H26 118.7 . . ?
C66 C27 C23 122.7(2) . . ?
C66 C27 H27 118.7 . . ?
C23 C27 H27 118.7 . . ?
C65 C28 H28A 109.5 . . ?
C65 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C65 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C4 114.6(2) . . ?
N5 C29 H29A 108.6 . . ?
C4 C29 H29A 108.6 . . ?
N5 C29 H29B 108.6 . . ?
C4 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 N5 106.7(2) . . ?
C31 C30 H30 126.7 . . ?
N5 C30 H30 126.7 . . ?
C30 C31 N6 109.7(2) . . ?
C30 C31 H31 125.2 . . ?
N6 C31 H31 125.2 . . ?
C33 C32 N7 106.5(3) . . ?
C33 C32 H32 126.7 . . ?
N7 C32 H32 126.7 . . ?
C32 C33 N8 109.9(3) . . ?
C32 C33 H33 125.0 . . ?
N8 C33 H33 125.0 . . ?
N8 C34 N7 111.9(2) . . ?
N8 C34 H34 124.0 . . ?
N7 C34 H34 124.0 . . ?
C22 C35 C14 117.9(2) . . ?
C22 C35 C44 120.8(2) . . ?
C14 C35 C44 121.1(2) . . ?
N3 C38 C69 115.5(2) . . ?
N3 C38 H38A 108.4 . . ?
C69 C38 H38A 108.4 . . ?
N3 C38 H38B 108.4 . . ?
C69 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 N3 107.0(2) . . ?
C40 C39 H39 126.5 . . ?
N3 C39 H39 126.5 . . ?
C39 C40 N4 109.4(3) . . ?
C39 C40 H40 125.3 . . ?
N4 C40 H40 125.3 . . ?
N4 C41 N3 111.5(2) . . ?
N4 C41 H41 124.2 . . ?
N3 C41 H41 124.2 . . ?
C43 C42 N2 108.7(2) . . ?
C43 C42 H42 125.6 . . ?
N2 C42 H42 125.6 . . ?
C42 C43 N1 107.1(2) . . ?
C42 C43 H43 126.4 . . ?
N1 C43 H43 126.4 . . ?
N1 C44 C35 113.7(2) . . ?
N1 C44 H44A 108.8 . . ?
C35 C44 H44A 108.8 . . ?
N1 C44 H44B 108.8 . . ?
C35 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O13 C45 O11 124.2(2) . . ?
O13 C45 C46 120.1(2) . . ?
O11 C45 C46 115.7(2) . . ?
C83 C46 C47 118.3(2) . . ?
C83 C46 C45 119.0(2) . . ?
C47 C46 C45 122.7(2) . . ?
C46 C47 C48 120.9(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C85 121.3(2) . . ?
C47 C48 H48 119.3 . . ?
C85 C48 H48 119.3 . . ?
C50 C49 C86 121.8(2) . . ?
C50 C49 H49 119.1 . . ?
C86 C49 H49 119.1 . . ?
C49 C50 C80 120.3(2) . . ?
C49 C50 H50 119.9 . . ?
C80 C50 H50 119.9 . . ?
N6 C51 N5 111.2(2) . . ?
N6 C51 H51 124.4 . . ?
N5 C51 H51 124.4 . . ?
O12 C52 O10 123.8(2) . . ?
O12 C52 C80 119.9(2) . . ?
O10 C52 C80 116.3(2) . . ?
O4 C53 C67 120.3(2) . . ?
O4 C53 C69 117.7(2) . . ?
C67 C53 C69 121.9(2) . . ?
C69 C54 O5 118.4(2) . . ?
C69 C54 C68 121.8(2) . . ?
O5 C54 C68 119.7(2) . . ?
N2 C56 N1 110.9(2) . . ?
N2 C56 H56 124.5 . . ?
N1 C56 H56 124.5 . . ?
C2 C65 C66 107.81(18) . . ?
C2 C65 C28 113.9(2) . . ?
C66 C65 C28 114.1(2) . . ?
C2 C65 H65 106.9 . . ?
C66 C65 H65 106.9 . . ?
C28 C65 H65 106.9 . . ?
C27 C66 C14 118.2(2) . . ?
C27 C66 C65 121.7(2) . . ?
C14 C66 C65 120.1(2) . . ?
C26 C67 C53 117.6(2) . . ?
C26 C67 C24 123.1(2) . . ?
C53 C67 C24 119.3(2) . . ?
C26 C68 C54 117.7(2) . . ?
C26 C68 C18 123.0(2) . . ?
C54 C68 C18 119.3(2) . . ?
C54 C69 C53 118.2(2) . . ?
C54 C69 C38 120.9(2) . . ?
C53 C69 C38 120.5(3) . . ?
O4 C70 O3 113.8(2) . . ?
O4 C70 H70A 108.8 . . ?
O3 C70 H70A 108.8 . . ?
O4 C70 H70B 108.8 . . ?
O3 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C81 C80 C50 118.8(2) . . ?
C81 C80 C52 121.8(2) . . ?
C50 C80 C52 119.4(2) . . ?
C80 C81 C82 120.4(2) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C86 C82 C81 121.5(2) . . ?
C86 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C46 C83 C84 121.0(2) . . ?
C46 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 C85 121.3(2) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C48 C85 C84 117.1(2) . . ?
C48 C85 C86 122.6(2) . 2_775 ?
C84 C85 C86 120.2(2) . 2_775 ?
C49 C86 C82 117.2(2) . . ?
C49 C86 C85 121.3(2) . 2_775 ?
C82 C86 C85 121.5(2) . 2_775 ?
C56 N1 C43 107.1(2) . . ?
C56 N1 C44 126.8(2) . . ?
C43 N1 C44 126.0(2) . . ?
C56 N2 C42 106.1(2) . . ?
C56 N2 Zn2 125.40(18) . . ?
C42 N2 Zn2 126.70(18) . . ?
C41 N3 C39 106.6(2) . . ?
C41 N3 C38 128.9(2) . . ?
C39 N3 C38 124.4(2) . . ?
C41 N4 C40 105.5(2) . . ?
C41 N4 Zn2 123.51(16) . . ?
C40 N4 Zn2 128.9(2) . . ?
C51 N5 C30 107.0(2) . . ?
C51 N5 C29 127.1(2) . . ?
C30 N5 C29 125.9(2) . . ?
C51 N6 C31 105.5(2) . . ?
C51 N6 Zn1 125.65(17) . . ?
C31 N6 Zn1 125.76(18) . . ?
C34 N7 C32 106.5(2) . . ?
C34 N7 C16 128.0(2) . . ?
C32 N7 C16 125.5(2) . . ?
C34 N8 C33 105.1(3) . . ?
C34 N8 Zn1 124.95(18) . . ?
C33 N8 Zn1 128.0(2) . . ?
C3 O1 C21 116.13(18) . . ?
C14 O2 C21 116.69(19) . . ?
C22 O3 C70 117.11(18) . . ?
C53 O4 C70 116.94(18) . . ?
C54 O5 C20 116.33(18) . . ?
C13 O6 C20 116.2(2) . . ?
C10 O7 C11 115.49(19) . . ?
C5 O8 C11 115.37(17) . . ?
C52 O10 Zn1 113.62(17) . . ?
C45 O11 Zn2 115.30(15) . . ?
Zn1 O9 Zn2 136.15(10) . . ?
Zn1 O9 H9 120(3) . . ?
Zn2 O9 H9 104(3) . . ?
O20 C55 O19 125.8(3) . . ?
O20 C55 H55 117(2) . . ?
O19 C55 H55 117(2) . . ?

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
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C2 C65 177.9(2) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C65 C2 C3 C4 180.0(2) . . . . ?
C1 C2 C3 O1 -178.0(2) . . . . ?
C65 C2 C3 O1 4.3(3) . . . . ?
O1 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C4 C5 4.3(3) . . . . ?
O1 C3 C4 C29 5.0(3) . . . . ?
C2 C3 C4 C29 -170.8(2) . . . . ?
C3 C4 C5 C6 -4.4(3) . . . . ?
C29 C4 C5 C6 170.7(2) . . . . ?
C3 C4 C5 O8 178.61(19) . . . . ?
C29 C4 C5 O8 -6.3(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
O8 C5 C6 C1 179.30(19) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
O8 C5 C6 C7 -2.2(3) . . . . ?
C1 C6 C7 C9 92.4(3) . . . . ?
C5 C6 C7 C9 -86.0(3) . . . . ?
C1 C6 C7 C8 -35.2(3) . . . . ?
C5 C6 C7 C8 146.3(2) . . . . ?
C6 C7 C9 C10 87.1(3) . . . . ?
C8 C7 C9 C10 -145.2(3) . . . . ?
C6 C7 C9 C15 -91.6(3) . . . . ?
C8 C7 C9 C15 36.1(3) . . . . ?
C15 C9 C10 C12 -2.4(4) . . . . ?
C7 C9 C10 C12 178.8(2) . . . . ?
C15 C9 C10 O7 179.5(2) . . . . ?
C7 C9 C10 O7 0.8(4) . . . . ?
C9 C10 C12 C13 5.5(4) . . . . ?
O7 C10 C12 C13 -176.5(2) . . . . ?
C9 C10 C12 C16 -170.3(2) . . . . ?
O7 C10 C12 C16 7.7(4) . . . . ?
C10 C12 C13 O6 177.2(2) . . . . ?
C16 C12 C13 O6 -6.9(4) . . . . ?
C10 C12 C13 C17 -6.1(4) . . . . ?
C16 C12 C13 C17 169.7(2) . . . . ?
C10 C9 C15 C17 -0.1(4) . . . . ?
C7 C9 C15 C17 178.6(2) . . . . ?
C13 C12 C16 N7 115.3(3) . . . . ?
C10 C12 C16 N7 -69.0(3) . . . . ?
C9 C15 C17 C13 -0.6(4) . . . . ?
C9 C15 C17 C18 -178.1(2) . . . . ?
O6 C13 C17 C15 -179.6(2) . . . . ?
C12 C13 C17 C15 3.8(4) . . . . ?
O6 C13 C17 C18 -2.0(4) . . . . ?
C12 C13 C17 C18 -178.6(2) . . . . ?
C15 C17 C18 C68 89.2(3) . . . . ?
C13 C17 C18 C68 -88.2(3) . . . . ?
C15 C17 C18 C19 -37.9(4) . . . . ?
C13 C17 C18 C19 144.6(3) . . . . ?
C35 C22 C23 C27 -2.6(3) . . . . ?
O3 C22 C23 C27 -178.8(2) . . . . ?
C35 C22 C23 C24 179.2(2) . . . . ?
O3 C22 C23 C24 3.0(3) . . . . ?
C22 C23 C24 C67 86.7(3) . . . . ?
C27 C23 C24 C67 -91.5(3) . . . . ?
C22 C23 C24 C25 -145.8(2) . . . . ?
C27 C23 C24 C25 36.0(3) . . . . ?
C22 C23 C27 C66 1.1(3) . . . . ?
C24 C23 C27 C66 179.3(2) . . . . ?
C3 C4 C29 N5 -117.3(3) . . . . ?
C5 C4 C29 N5 67.8(3) . . . . ?
N5 C30 C31 N6 -0.8(4) . . . . ?
N7 C32 C33 N8 -1.0(5) . . . . ?
C23 C22 C35 C14 3.4(3) . . . . ?
O3 C22 C35 C14 179.72(19) . . . . ?
C23 C22 C35 C44 -171.6(2) . . . . ?
O3 C22 C35 C44 4.7(3) . . . . ?
C66 C14 C35 C22 -2.7(3) . . . . ?
O2 C14 C35 C22 -179.99(19) . . . . ?
C66 C14 C35 C44 172.3(2) . . . . ?
O2 C14 C35 C44 -5.0(3) . . . . ?
N3 C39 C40 N4 0.4(4) . . . . ?
N2 C42 C43 N1 0.0(3) . . . . ?
C22 C35 C44 N1 -65.8(3) . . . . ?
C14 C35 C44 N1 119.4(2) . . . . ?
O13 C45 C46 C83 -20.6(4) . . . . ?
O11 C45 C46 C83 159.0(3) . . . . ?
O13 C45 C46 C47 160.7(3) . . . . ?
O11 C45 C46 C47 -19.6(4) . . . . ?
C83 C46 C47 C48 -1.6(4) . . . . ?
C45 C46 C47 C48 177.1(3) . . . . ?
C46 C47 C48 C85 -0.6(4) . . . . ?
C86 C49 C50 C80 1.2(5) . . . . ?
C1 C2 C65 C66 -91.6(3) . . . . ?
C3 C2 C65 C66 86.1(3) . . . . ?
C1 C2 C65 C28 36.1(3) . . . . ?
C3 C2 C65 C28 -146.2(2) . . . . ?
C23 C27 C66 C14 -0.5(3) . . . . ?
C23 C27 C66 C65 -177.7(2) . . . . ?
O2 C14 C66 C27 178.5(2) . . . . ?
C35 C14 C66 C27 1.3(3) . . . . ?
O2 C14 C66 C65 -4.2(3) . . . . ?
C35 C14 C66 C65 178.6(2) . . . . ?
C2 C65 C66 C27 91.3(3) . . . . ?
C28 C65 C66 C27 -36.2(3) . . . . ?
C2 C65 C66 C14 -85.9(3) . . . . ?
C28 C65 C66 C14 146.6(2) . . . . ?
C68 C26 C67 C53 0.0(3) . . . . ?
C68 C26 C67 C24 -178.3(2) . . . . ?
O4 C53 C67 C26 178.4(2) . . . . ?
C69 C53 C67 C26 1.9(3) . . . . ?
O4 C53 C67 C24 -3.2(3) . . . . ?
C69 C53 C67 C24 -179.8(2) . . . . ?
C23 C24 C67 C26 91.7(3) . . . . ?
C25 C24 C67 C26 -35.3(3) . . . . ?
C23 C24 C67 C53 -86.6(3) . . . . ?
C25 C24 C67 C53 146.4(2) . . . . ?
C67 C26 C68 C54 0.2(3) . . . . ?
C67 C26 C68 C18 177.5(2) . . . . ?
C69 C54 C68 C26 -2.3(3) . . . . ?
O5 C54 C68 C26 -179.3(2) . . . . ?
C69 C54 C68 C18 -179.7(2) . . . . ?
O5 C54 C68 C18 3.3(3) . . . . ?
C17 C18 C68 C26 -90.3(3) . . . . ?
C19 C18 C68 C26 36.7(3) . . . . ?
C17 C18 C68 C54 87.0(3) . . . . ?
C19 C18 C68 C54 -146.1(2) . . . . ?
O5 C54 C69 C53 -178.88(19) . . . . ?
C68 C54 C69 C53 4.1(3) . . . . ?
O5 C54 C69 C38 7.7(3) . . . . ?
C68 C54 C69 C38 -169.4(2) . . . . ?
O4 C53 C69 C54 179.5(2) . . . . ?
C67 C53 C69 C54 -3.8(3) . . . . ?
O4 C53 C69 C38 -7.0(3) . . . . ?
C67 C53 C69 C38 169.6(2) . . . . ?
N3 C38 C69 C54 -109.2(3) . . . . ?
N3 C38 C69 C53 77.5(3) . . . . ?
C49 C50 C80 C81 -0.3(5) . . . . ?
C49 C50 C80 C52 -179.2(3) . . . . ?
O12 C52 C80 C81 -179.0(3) . . . . ?
O10 C52 C80 C81 0.9(4) . . . . ?
O12 C52 C80 C50 -0.2(4) . . . . ?
O10 C52 C80 C50 179.7(3) . . . . ?
C50 C80 C81 C82 -1.0(4) . . . . ?
C52 C80 C81 C82 177.8(2) . . . . ?
C80 C81 C82 C86 1.5(4) . . . . ?
C47 C46 C83 C84 1.8(4) . . . . ?
C45 C46 C83 C84 -176.9(2) . . . . ?
C46 C83 C84 C85 0.0(4) . . . . ?
C47 C48 C85 C84 2.3(4) . . . . ?
C47 C48 C85 C86 -175.0(2) . . . 2_775 ?
C83 C84 C85 C48 -2.1(4) . . . . ?
C83 C84 C85 C86 175.4(2) . . . 2_775 ?
C50 C49 C86 C82 -0.7(4) . . . . ?
C50 C49 C86 C85 175.9(3) . . . 2_775 ?
C81 C82 C86 C49 -0.7(4) . . . . ?
C81 C82 C86 C85 -177.3(2) . . . 2_775 ?
N2 C56 N1 C43 0.3(3) . . . . ?
N2 C56 N1 C44 -178.5(2) . . . . ?
C42 C43 N1 C56 -0.2(3) . . . . ?
C42 C43 N1 C44 178.6(3) . . . . ?
C35 C44 N1 C56 -46.6(4) . . . . ?
C35 C44 N1 C43 134.7(3) . . . . ?
N1 C56 N2 C42 -0.3(3) . . . . ?
N1 C56 N2 Zn2 -165.85(17) . . . . ?
C43 C42 N2 C56 0.2(3) . . . . ?
C43 C42 N2 Zn2 165.5(2) . . . . ?
N4 C41 N3 C39 1.6(3) . . . . ?
N4 C41 N3 C38 179.9(3) . . . . ?
C40 C39 N3 C41 -1.2(4) . . . . ?
C40 C39 N3 C38 -179.6(3) . . . . ?
C69 C38 N3 C41 23.8(4) . . . . ?
C69 C38 N3 C39 -158.2(3) . . . . ?
N3 C41 N4 C40 -1.4(3) . . . . ?
N3 C41 N4 Zn2 163.29(17) . . . . ?
C39 C40 N4 C41 0.6(4) . . . . ?
C39 C40 N4 Zn2 -163.0(2) . . . . ?
N6 C51 N5 C30 -0.7(3) . . . . ?
N6 C51 N5 C29 178.2(3) . . . . ?
C31 C30 N5 C51 0.9(4) . . . . ?
C31 C30 N5 C29 -178.0(3) . . . . ?
C4 C29 N5 C51 41.6(4) . . . . ?
C4 C29 N5 C30 -139.8(3) . . . . ?
N5 C51 N6 C31 0.1(3) . . . . ?
N5 C51 N6 Zn1 161.17(19) . . . . ?
C30 C31 N6 C51 0.4(4) . . . . ?
C30 C31 N6 Zn1 -160.5(2) . . . . ?
N8 C34 N7 C32 0.0(3) . . . . ?
N8 C34 N7 C16 -179.9(2) . . . . ?
C33 C32 N7 C34 0.6(4) . . . . ?
C33 C32 N7 C16 -179.4(3) . . . . ?
C12 C16 N7 C34 -37.5(4) . . . . ?
C12 C16 N7 C32 142.5(3) . . . . ?
N7 C34 N8 C33 -0.6(3) . . . . ?
N7 C34 N8 Zn1 -165.88(18) . . . . ?
C32 C33 N8 C34 1.0(4) . . . . ?
C32 C33 N8 Zn1 165.7(3) . . . . ?
C4 C3 O1 C21 103.1(2) . . . . ?
C2 C3 O1 C21 -81.0(3) . . . . ?
O2 C21 O1 C3 93.2(3) . . . . ?
C66 C14 O2 C21 81.1(3) . . . . ?
C35 C14 O2 C21 -101.6(3) . . . . ?
O1 C21 O2 C14 -93.5(3) . . . . ?
C23 C22 O3 C70 -78.3(3) . . . . ?
C35 C22 O3 C70 105.3(3) . . . . ?
O4 C70 O3 C22 92.2(3) . . . . ?
C67 C53 O4 C70 80.4(3) . . . . ?
C69 C53 O4 C70 -102.9(3) . . . . ?
O3 C70 O4 C53 -93.9(3) . . . . ?
C69 C54 O5 C20 102.8(3) . . . . ?
C68 C54 O5 C20 -80.1(3) . . . . ?
O6 C20 O5 C54 94.8(3) . . . . ?
C12 C13 O6 C20 -103.9(3) . . . . ?
C17 C13 O6 C20 79.4(3) . . . . ?
O5 C20 O6 C13 -94.7(3) . . . . ?
C9 C10 O7 C11 -77.5(3) . . . . ?
C12 C10 O7 C11 104.3(3) . . . . ?
O8 C11 O7 C10 97.1(2) . . . . ?
C4 C5 O8 C11 -104.9(3) . . . . ?
C6 C5 O8 C11 78.0(3) . . . . ?
O7 C11 O8 C5 -96.7(3) . . . . ?
O12 C52 O10 Zn1 -6.0(4) . . . . ?
C80 C52 O10 Zn1 174.14(19) . . . . ?
O13 C45 O11 Zn2 2.1(4) . . . . ?
C46 C45 O11 Zn2 -177.50(17) . . . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_Compound-3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2127074'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C130 H112 N16 O30 Zn4,3H20'
_chemical_formula_sum            'C130 H118 N16 O33 Zn4'
_chemical_formula_weight         2693.88

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'

_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                   12.7117(5)
_cell_length_b                   13.3519(9)
_cell_length_c                   21.3024(16)
_cell_angle_alpha                78.814(6)
_cell_angle_beta                 85.301(5)
_cell_angle_gamma                69.705(5)
_cell_volume                     3326.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4672
_cell_measurement_theta_min      3.9520
_cell_measurement_theta_max      26.2120

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            20689
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.489
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11650
_reflns_number_gt                7927
_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       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11650
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.44811(3) -0.87697(3) 0.64670(2) 0.04592(12) Uani 1 1 d . . . . .
Zn2 Zn 0.23346(3) -0.99286(3) 0.67571(2) 0.04822(13) Uani 1 1 d . . . . .
C1 C 0.5198(2) -1.4460(3) 0.89632(14) 0.0437(8) Uani 1 1 d . . . . .
C2 C 0.4149(2) -1.3640(3) 0.89445(15) 0.0483(8) Uani 1 1 d . . . . .
C3 C 0.3951(2) -1.2732(3) 0.92163(15) 0.0478(8) Uani 1 1 d . . . . .
C4 C 0.4843(3) -1.2614(3) 0.94864(14) 0.0501(9) Uani 1 1 d . . . . .
C5 C 0.5906(3) -1.3405(3) 0.95160(15) 0.0477(8) Uani 1 1 d . . . . .
C6 C 0.6052(3) -1.4301(3) 0.92503(14) 0.0459(8) Uani 1 1 d . . . . .
H6 H 0.676028 -1.482862 0.926340 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7371(3) -1.2586(3) 0.92952(16) 0.0496(9) Uani 1 1 d . . . . .
C8 C 0.6935(3) -1.1455(3) 0.91770(16) 0.0506(9) Uani 1 1 d . . . . .
C9 C 0.7356(3) -1.0835(3) 0.86990(17) 0.0514(9) Uani 1 1 d . . . . .
C10 C 0.8218(2) -1.1367(3) 0.83098(18) 0.0519(9) Uani 1 1 d . . . . .
C11 C 0.8697(2) -1.2496(3) 0.84111(17) 0.0518(9) Uani 1 1 d . . . . .
C12 C 0.8254(3) -1.3068(3) 0.89050(17) 0.0510(9) Uani 1 1 d . . . . .
H12 H 0.856617 -1.382140 0.898085 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9153(2) -1.3203(3) 0.73943(18) 0.0556(10) Uani 1 1 d . . . . .
C14 C 0.8875(3) -1.2377(3) 0.6861(2) 0.0644(11) Uani 1 1 d . . . . .
C15 C 0.8430(3) -1.2490(3) 0.6315(2) 0.0659(12) Uani 1 1 d . . . . .
C16 C 0.8200(3) -1.3431(3) 0.63276(18) 0.0635(11) Uani 1 1 d . . . . .
C17 C 0.8467(3) -1.4284(3) 0.68510(17) 0.0549(10) Uani 1 1 d . . . . .
C18 C 0.8940(2) -1.4143(3) 0.73728(18) 0.0522(9) Uani 1 1 d . . . . .
H18 H 0.912334 -1.470342 0.772433 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6109(3) -1.4632(3) 0.66633(16) 0.0552(9) Uani 1 1 d . . . . .
C20 C 0.7002(3) -1.5117(3) 0.70888(16) 0.0494(8) Uani 1 1 d . . . . .
C21 C 0.6745(2) -1.5382(2) 0.77270(15) 0.0442(8) Uani 1 1 d . . . . .
H21 H 0.732961 -1.570935 0.801487 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5653(3) -1.5183(2) 0.79585(16) 0.0460(8) Uani 1 1 d . . . . .
C23 C 0.4804(3) -1.4707(3) 0.75143(18) 0.0509(9) Uani 1 1 d . . . . .
C24 C 0.5014(3) -1.4467(3) 0.68644(17) 0.0554(9) Uani 1 1 d . . . . .
C25 C 0.4967(3) -1.0864(3) 0.94171(18) 0.0614(10) Uani 1 1 d . . . . .
H25A H 0.443214 -1.017808 0.949823 0.074 Uiso 1 1 calc R U . . .
H25B H 0.494034 -1.087969 0.896550 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6869(3) -1.3229(3) 0.98106(16) 0.0563(9) Uani 1 1 d . . . . .
H26 H 0.653850 -1.277101 1.013336 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7706(3) -1.4282(3) 1.01541(18) 0.0765(12) Uani 1 1 d . . . . .
H27A H 0.731761 -1.464119 1.047474 0.115 Uiso 1 1 calc R U . . .
H27B H 0.806110 -1.474666 0.985017 0.115 Uiso 1 1 calc R U . . .
H27C H 0.826401 -1.412027 1.035333 0.115 Uiso 1 1 calc R U . . .
C28 C 0.8322(3) -1.0648(3) 0.7195(2) 0.0682(12) Uani 1 1 d . . . . .
H28A H 0.824596 -0.992535 0.696353 0.082 Uiso 1 1 calc R U . . .
H28B H 0.759246 -1.073228 0.720532 0.082 Uiso 1 1 calc R U . . .
C29 C 0.9651(2) -1.3035(3) 0.7968(2) 0.0664(11) Uani 1 1 d . . . . .
H29 H 1.004752 -1.252059 0.781165 0.080 Uiso 1 1 calc R U . . .
C30 C 1.0511(3) -1.4076(3) 0.8325(2) 0.0839(14) Uani 1 1 d . . . . .
H30A H 1.079267 -1.391145 0.868301 0.126 Uiso 1 1 calc R U . . .
H30B H 1.015516 -1.460763 0.847524 0.126 Uiso 1 1 calc R U . . .
H30C H 1.112103 -1.435745 0.803966 0.126 Uiso 1 1 calc R U . . .
C31 C 0.6579(4) -1.3380(3) 0.58346(18) 0.0789(14) Uani 1 1 d . . . . .
H31A H 0.623875 -1.290607 0.614230 0.095 Uiso 1 1 calc R U . . .
H31B H 0.624769 -1.301044 0.542219 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8202(3) -1.5299(3) 0.68356(17) 0.0581(10) Uani 1 1 d . . . . .
H32 H 0.821813 -1.537598 0.638642 0.070 Uiso 1 1 calc R U . . .
C33 C 0.9046(3) -1.6335(3) 0.71916(19) 0.0702(11) Uani 1 1 d . . . . .
H33A H 0.882944 -1.694535 0.716310 0.105 Uiso 1 1 calc R U . . .
H33B H 0.977876 -1.643224 0.700239 0.105 Uiso 1 1 calc R U . . .
H33C H 0.906001 -1.627788 0.763301 0.105 Uiso 1 1 calc R U . . .
C34 C 0.3226(3) -1.3529(3) 0.79923(17) 0.0577(10) Uani 1 1 d . . . . .
H34A H 0.365167 -1.305070 0.783531 0.069 Uiso 1 1 calc R U . . .
H34B H 0.245729 -1.315401 0.785508 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5382(3) -1.5439(3) 0.86612(16) 0.0527(9) Uani 1 1 d . . . . .
H35 H 0.466271 -1.556378 0.868879 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6232(3) -1.6475(3) 0.90185(18) 0.0693(11) Uani 1 1 d . . . . .
H36A H 0.631529 -1.707029 0.880553 0.104 Uiso 1 1 calc R U . . .
H36B H 0.694293 -1.637499 0.902410 0.104 Uiso 1 1 calc R U . . .
H36C H 0.596946 -1.662973 0.944975 0.104 Uiso 1 1 calc R U . . .
C37 C 0.8305(3) -1.1663(3) 0.5709(2) 0.0880(15) Uani 1 1 d . . . . .
H37A H 0.898988 -1.148772 0.563704 0.106 Uiso 1 1 calc R U . . .
H37B H 0.823455 -1.199443 0.535496 0.106 Uiso 1 1 calc R U . . .
C38 C 0.2779(3) -1.1947(3) 0.92735(16) 0.0676(11) Uani 1 1 d . . . . .
H38A H 0.231250 -1.234464 0.950272 0.081 Uiso 1 1 calc R U . . .
H38B H 0.279893 -1.142489 0.952743 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4091(3) -1.4135(3) 0.63856(19) 0.0732(12) Uani 1 1 d . . . . .
H39A H 0.442460 -1.415464 0.596010 0.088 Uiso 1 1 calc R U . . .
H39B H 0.370560 -1.466130 0.646940 0.088 Uiso 1 1 calc R U . . .
C40 C 0.2703(2) -1.0888(3) 0.81581(16) 0.0505(9) Uani 1 1 d . . . . .
H40 H 0.344237 -1.090455 0.813131 0.061 Uiso 1 1 calc R U . . .
C41 C 0.1163(3) -1.1169(4) 0.8518(2) 0.0731(12) Uani 1 1 d . . . . .
H41 H 0.064180 -1.141023 0.877546 0.088 Uiso 1 1 calc R U . . .
C42 C 0.0997(3) -1.0564(3) 0.7930(2) 0.0694(11) Uani 1 1 d . . . . .
H42 H 0.032203 -1.030129 0.771347 0.083 Uiso 1 1 calc R U . . .
C43 C 0.3445(3) -1.2168(3) 0.64755(16) 0.0519(9) Uani 1 1 d . . . . .
H43 H 0.415094 -1.214460 0.653768 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1690(3) -1.1717(3) 0.63536(18) 0.0619(10) Uani 1 1 d . . . . .
H44 H 0.093278 -1.130533 0.631333 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2130(3) -1.2773(4) 0.63184(18) 0.0688(11) Uani 1 1 d . . . . .
H45 H 0.174684 -1.322393 0.625483 0.083 Uiso 1 1 calc R U . . .
C47 C 0.0343(3) -0.8670(3) 0.62606(18) 0.0540(9) Uani 1 1 d . . . . .
C48 C -0.0521(2) -0.7770(2) 0.58420(15) 0.0436(8) Uani 1 1 d . . . . .
C49 C -0.1645(2) -0.7691(3) 0.59288(17) 0.0543(9) Uani 1 1 d . . . . .
H49 H -0.183954 -0.821418 0.622228 0.065 Uiso 1 1 calc R U . . .
C50 C -0.2462(2) -0.6853(3) 0.55873(16) 0.0508(9) Uani 1 1 d . . . . .
H50 H -0.320866 -0.680187 0.565809 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0235(2) -0.7026(2) 0.54029(15) 0.0415(8) Uani 1 1 d . . . . .
H51 H 0.051602 -0.708337 0.534890 0.050 Uiso 1 1 calc R U . . .
C52 C -0.1050(2) -0.6161(2) 0.50228(14) 0.0365(7) Uani 1 1 d . . . . .
C53 C -0.2190(2) -0.6071(2) 0.51326(14) 0.0354(7) Uani 1 1 d . . . . .
C54 C -0.0785(2) -0.5374(3) 0.45637(15) 0.0449(8) Uani 1 1 d . . . . .
H54 H -0.003710 -0.545652 0.446448 0.054 Uiso 1 1 calc R U . . .
C55 C -0.1605(2) -0.4492(3) 0.42608(15) 0.0484(8) Uani 1 1 d . . . . .
H55 H -0.141596 -0.396328 0.396886 0.058 Uiso 1 1 calc R U . . .
C56 C -0.3014(2) -0.5160(2) 0.48032(14) 0.0376(7) Uani 1 1 d . . . . .
H56 H -0.376524 -0.509467 0.487197 0.045 Uiso 1 1 calc R U . . .
C57 C -0.2750(2) -0.4381(3) 0.43921(14) 0.0403(8) Uani 1 1 d . . . . .
C58 C -0.3657(3) -0.3348(3) 0.41208(16) 0.0506(9) Uani 1 1 d . . . . .
C62 C 0.6418(3) -1.0469(3) 0.60400(17) 0.0620(10) Uani 1 1 d . . . . .
H62 H 0.624349 -1.098845 0.634719 0.074 Uiso 1 1 calc R U . . .
C63 C 0.7312(4) -0.9700(4) 0.5300(2) 0.0956(16) Uani 1 1 d . . . . .
H63 H 0.785243 -0.958173 0.500267 0.115 Uiso 1 1 calc R U . . .
C64 C 0.6328(3) -0.8970(4) 0.5429(2) 0.0890(15) Uani 1 1 d . . . . .
H64 H 0.607195 -0.824411 0.523355 0.107 Uiso 1 1 calc R U . . .
C65 C 0.6970(3) -0.9615(3) 0.86171(18) 0.0616(10) Uani 1 1 d . . . . .
H65A H 0.645297 -0.938798 0.896477 0.074 Uiso 1 1 calc R U . . .
H65B H 0.761372 -0.939855 0.865167 0.074 Uiso 1 1 calc R U . . .
C67 C 0.5688(2) -0.9290(3) 0.77117(15) 0.0466(8) Uani 1 1 d . . . . .
H67 H 0.544610 -0.987691 0.786136 0.056 Uiso 1 1 calc R U . . .
C68 C 0.6562(3) -0.8143(3) 0.76456(18) 0.0604(10) Uani 1 1 d . . . . .
H68 H 0.703178 -0.778785 0.773368 0.072 Uiso 1 1 calc R U . . .
C69 C 0.5902(3) -0.7862(3) 0.71358(17) 0.0561(9) Uani 1 1 d . . . . .
H69 H 0.583027 -0.726990 0.680917 0.067 Uiso 1 1 calc R U . . .
N1 N 0.2258(2) -1.1361(2) 0.86643(13) 0.0528(7) Uani 1 1 d . . . . .
N2 N 0.19619(19) -1.0389(2) 0.76946(13) 0.0505(7) Uani 1 1 d . . . . .
N3 N 0.25162(19) -1.1328(2) 0.64575(13) 0.0512(7) Uani 1 1 d . . . . .
N4 N 0.3263(2) -1.3051(2) 0.63955(13) 0.0553(8) Uani 1 1 d . . . . .
N6 N 0.7364(2) -1.0655(2) 0.56935(14) 0.0630(9) Uani 1 1 d . . . . .
N7 N 0.5760(2) -0.9448(2) 0.58892(13) 0.0550(7) Uani 1 1 d . . . . .
N8 N 0.6418(2) -0.9041(2) 0.80092(13) 0.0500(7) Uani 1 1 d . . . . .
N9 N 0.53510(19) -0.8593(2) 0.71748(13) 0.0466(7) Uani 1 1 d . . . . .
O1 O 0.46445(19) -1.1716(2) 0.97768(11) 0.0625(7) Uani 1 1 d . . . . .
O2 O 0.6059(2) -1.09198(19) 0.95606(11) 0.0637(7) Uani 1 1 d . . . . .
O3 O 0.86382(17) -1.0734(2) 0.78298(15) 0.0670(7) Uani 1 1 d . . . . .
O4 O 0.90899(18) -1.1421(2) 0.68540(13) 0.0760(8) Uani 1 1 d . . . . .
O5 O 0.7741(2) -1.3547(2) 0.57914(12) 0.0788(9) Uani 1 1 d . . . . .
O6 O 0.6318(2) -1.4340(2) 0.60180(11) 0.0741(8) Uani 1 1 d . . . . .
O7 O 0.36792(17) -1.4485(2) 0.77195(12) 0.0603(6) Uani 1 1 d . . . . .
O8 O 0.32455(16) -1.3754(2) 0.86719(11) 0.0580(6) Uani 1 1 d . . . . .
O9 O 0.5360(2) -1.1543(3) 0.79946(16) 0.0946(10) Uani 1 1 d . . . . .
O10 O 0.5533(2) -1.1997(3) 0.70687(14) 0.0867(9) Uani 1 1 d . . . . .
O11 O 0.3785(2) -0.9817(2) 0.68045(14) 0.0629(8) Uani 1 1 d . . . . .
O12 O 0.0054(2) -0.9360(2) 0.66230(15) 0.0859(9) Uani 1 1 d . . . . .
O14 O -0.33326(18) -0.2568(2) 0.38562(13) 0.0670(7) Uani 1 1 d . . . . .
O15 O -0.46447(18) -0.3304(2) 0.41695(13) 0.0737(8) Uani 1 1 d . . . . .
O13 O 0.13459(17) -0.86766(19) 0.62099(12) 0.0642(7) Uani 1 1 d . . . . .
H13 H 0.413(3) -1.023(3) 0.6980(18) 0.058(13) Uiso 1 1 d . . . . .
C46 C 0.5751(3) -1.2139(3) 0.76259(19) 0.0478(9) Uani 1 1 d . . . . .
H46 H 0.619(4) -1.279(4) 0.774(2) 0.13(2) Uiso 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 O11 1.903(3) . ?
Zn1 O14 1.917(2) 2_546 ?
Zn1 N7 2.015(3) . ?
Zn1 N9 2.036(3) . ?
Zn2 O11 1.913(2) . ?
Zn2 O13 1.939(2) . ?
Zn2 N3 2.023(3) . ?
Zn2 N2 2.040(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.400(4) . ?
C1 C35 1.506(5) . ?
C2 C3 1.380(5) . ?
C2 O8 1.394(4) . ?
C3 C4 1.381(5) . ?
C3 C38 1.507(4) . ?
C4 O1 1.391(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.370(5) . ?
C5 C26 1.526(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.386(5) . ?
C7 C8 1.394(5) . ?
C7 C26 1.499(5) . ?
C8 C9 1.379(5) . ?
C8 O2 1.395(4) . ?
C9 C10 1.390(5) . ?
C9 C65 1.509(5) . ?
C10 O3 1.390(4) . ?
C10 C11 1.396(5) . ?
C11 C12 1.377(5) . ?
C11 C29 1.533(5) . ?
C12 H12 0.9300 . ?
C13 C18 1.383(5) . ?
C13 C14 1.393(5) . ?
C13 C29 1.509(5) . ?
C14 C15 1.390(6) . ?
C14 O4 1.391(5) . ?
C15 C16 1.380(6) . ?
C15 C37 1.507(5) . ?
C16 O5 1.381(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.379(5) . ?
C17 C32 1.512(5) . ?
C18 H18 0.9300 . ?
C19 C24 1.377(5) . ?
C19 O6 1.384(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.379(4) . ?
C20 C32 1.529(5) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 C35 1.508(5) . ?
C23 C24 1.385(5) . ?
C23 O7 1.406(4) . ?
C24 C39 1.508(4) . ?
C25 O1 1.409(4) . ?
C25 O2 1.419(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.528(4) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O3 1.415(5) . ?
C28 O4 1.422(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.542(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O6 1.410(5) . ?
C31 O5 1.413(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.529(4) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O8 1.421(4) . ?
C34 O7 1.422(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.533(4) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N6 1.455(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N1 1.457(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N4 1.468(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N1 1.328(4) . ?
C40 N2 1.330(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.341(5) . ?
C41 N1 1.375(4) . ?
C41 H41 0.9300 . ?
C42 N2 1.365(4) . ?
C42 H42 0.9300 . ?
C43 N3 1.314(4) . ?
C43 N4 1.321(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.339(5) . ?
C44 N3 1.371(4) . ?
C44 H44 0.9300 . ?
C45 N4 1.372(4) . ?
C45 H45 0.9300 . ?
C47 O12 1.221(4) . ?
C47 O13 1.268(4) . ?
C47 C48 1.508(4) . ?
C48 C51 1.352(4) . ?
C48 C49 1.395(4) . ?
C49 C50 1.364(4) . ?
C49 H49 0.9300 . ?
C50 C53 1.397(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.417(4) . ?
C51 H51 0.9300 . ?
C52 C54 1.402(4) . ?
C52 C53 1.415(4) . ?
C53 C56 1.406(4) . ?
C54 C55 1.362(4) . ?
C54 H54 0.9300 . ?
C55 C57 1.420(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.343(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.504(4) . ?
C58 O15 1.234(4) . ?
C58 O14 1.267(4) . ?
C62 N7 1.320(4) . ?
C62 N6 1.331(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.338(5) . ?
C63 N6 1.366(5) . ?
C63 H63 0.9300 . ?
C64 N7 1.361(5) . ?
C64 H64 0.9300 . ?
C65 N8 1.465(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C67 N9 1.322(4) . ?
C67 N8 1.328(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.341(5) . ?
C68 N8 1.357(4) . ?
C68 H68 0.9300 . ?
C69 N9 1.372(4) . ?
C69 H69 0.9300 . ?
O9 C46 1.184(4) . ?
O10 C46 1.205(4) . ?
O11 H13 0.65(3) . ?
C46 H46 0.85(5) . ?

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
O11 Zn1 O14 108.24(11) . 2_546 ?
O11 Zn1 N7 107.82(13) . . ?
O14 Zn1 N7 119.95(11) 2_546 . ?
O11 Zn1 N9 108.88(12) . . ?
O14 Zn1 N9 111.30(11) 2_546 . ?
N7 Zn1 N9 100.09(11) . . ?
O11 Zn2 O13 111.68(11) . . ?
O11 Zn2 N3 108.83(11) . . ?
O13 Zn2 N3 111.88(11) . . ?
O11 Zn2 N2 102.39(11) . . ?
O13 Zn2 N2 122.76(10) . . ?
N3 Zn2 N2 97.85(11) . . ?
C6 C1 C2 116.6(3) . . ?
C6 C1 C35 122.5(3) . . ?
C2 C1 C35 120.9(3) . . ?
C3 C2 O8 117.9(3) . . ?
C3 C2 C1 122.4(3) . . ?
O8 C2 C1 119.7(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C38 120.9(3) . . ?
C4 C3 C38 120.7(3) . . ?
C3 C4 O1 118.4(3) . . ?
C3 C4 C5 121.8(3) . . ?
O1 C4 C5 119.6(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C26 122.4(3) . . ?
C4 C5 C26 119.8(3) . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
C12 C7 C8 116.8(3) . . ?
C12 C7 C26 122.7(3) . . ?
C8 C7 C26 120.5(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 O2 118.1(3) . . ?
C7 C8 O2 119.6(3) . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 C65 122.2(3) . . ?
C10 C9 C65 119.4(3) . . ?
C9 C10 O3 117.8(3) . . ?
C9 C10 C11 121.9(3) . . ?
O3 C10 C11 120.3(3) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C29 123.5(3) . . ?
C10 C11 C29 119.5(3) . . ?
C11 C12 C7 123.7(3) . . ?
C11 C12 H12 118.2 . . ?
C7 C12 H12 118.2 . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 C29 123.0(3) . . ?
C14 C13 C29 119.4(4) . . ?
C15 C14 O4 118.0(4) . . ?
C15 C14 C13 122.0(4) . . ?
O4 C14 C13 119.9(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C37 120.9(4) . . ?
C14 C15 C37 121.0(4) . . ?
C15 C16 O5 118.4(4) . . ?
C15 C16 C17 122.1(4) . . ?
O5 C16 C17 119.5(4) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C32 122.6(3) . . ?
C16 C17 C32 119.7(4) . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C24 C19 O6 118.2(3) . . ?
C24 C19 C20 121.7(3) . . ?
O6 C19 C20 120.0(3) . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C32 123.0(3) . . ?
C19 C20 C32 119.4(3) . . ?
C20 C21 C22 122.9(3) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 116.9(3) . . ?
C21 C22 C35 122.3(3) . . ?
C23 C22 C35 120.7(3) . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 O7 117.7(3) . . ?
C22 C23 O7 119.6(3) . . ?
C19 C24 C23 117.9(3) . . ?
C19 C24 C39 120.7(3) . . ?
C23 C24 C39 121.1(3) . . ?
O1 C25 O2 113.2(3) . . ?
O1 C25 H25A 108.9 . . ?
O2 C25 H25A 108.9 . . ?
O1 C25 H25B 108.9 . . ?
O2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C7 C26 C5 107.5(3) . . ?
C7 C26 C27 114.9(3) . . ?
C5 C26 C27 113.0(3) . . ?
C7 C26 H26 107.0 . . ?
C5 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 114.2(3) . . ?
O3 C28 H28A 108.7 . . ?
O4 C28 H28A 108.7 . . ?
O3 C28 H28B 108.7 . . ?
O4 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C13 C29 C11 108.9(2) . . ?
C13 C29 C30 113.9(3) . . ?
C11 C29 C30 112.1(3) . . ?
C13 C29 H29 107.2 . . ?
C11 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
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 . . ?
O6 C31 O5 114.1(3) . . ?
O6 C31 H31A 108.7 . . ?
O5 C31 H31A 108.7 . . ?
O6 C31 H31B 108.7 . . ?
O5 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C17 C32 C33 113.8(3) . . ?
C17 C32 C20 107.6(2) . . ?
C33 C32 C20 112.6(3) . . ?
C17 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C20 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 O7 112.5(3) . . ?
O8 C34 H34A 109.1 . . ?
O7 C34 H34A 109.1 . . ?
O8 C34 H34B 109.1 . . ?
O7 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C1 C35 C22 109.5(3) . . ?
C1 C35 C36 113.1(3) . . ?
C22 C35 C36 113.9(3) . . ?
C1 C35 H35 106.6 . . ?
C22 C35 H35 106.6 . . ?
C36 C35 H35 106.6 . . ?
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 . . ?
N6 C37 C15 116.2(3) . . ?
N6 C37 H37A 108.2 . . ?
C15 C37 H37A 108.2 . . ?
N6 C37 H37B 108.2 . . ?
C15 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
N1 C38 C3 114.5(3) . . ?
N1 C38 H38A 108.6 . . ?
C3 C38 H38A 108.6 . . ?
N1 C38 H38B 108.6 . . ?
C3 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
N4 C39 C24 114.1(3) . . ?
N4 C39 H39A 108.7 . . ?
C24 C39 H39A 108.7 . . ?
N4 C39 H39B 108.7 . . ?
C24 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N1 C40 N2 111.7(3) . . ?
N1 C40 H40 124.1 . . ?
N2 C40 H40 124.1 . . ?
C42 C41 N1 106.4(3) . . ?
C42 C41 H41 126.8 . . ?
N1 C41 H41 126.8 . . ?
C41 C42 N2 110.2(3) . . ?
C41 C42 H42 124.9 . . ?
N2 C42 H42 124.9 . . ?
N3 C43 N4 112.4(3) . . ?
N3 C43 H43 123.8 . . ?
N4 C43 H43 123.8 . . ?
C45 C44 N3 110.3(3) . . ?
C45 C44 H44 124.8 . . ?
N3 C44 H44 124.8 . . ?
C44 C45 N4 105.8(3) . . ?
C44 C45 H45 127.1 . . ?
N4 C45 H45 127.1 . . ?
O12 C47 O13 123.2(3) . . ?
O12 C47 C48 119.2(3) . . ?
O13 C47 C48 117.6(3) . . ?
C51 C48 C49 119.7(3) . . ?
C51 C48 C47 121.6(3) . . ?
C49 C48 C47 118.6(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C53 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C53 C50 H50 119.6 . . ?
C48 C51 C52 121.7(3) . . ?
C48 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C54 C52 C53 118.8(2) . . ?
C54 C52 C51 123.3(2) . . ?
C53 C52 C51 117.9(3) . . ?
C50 C53 C56 122.2(2) . . ?
C50 C53 C52 119.2(2) . . ?
C56 C53 C52 118.4(3) . . ?
C55 C54 C52 121.1(3) . . ?
C55 C54 H54 119.4 . . ?
C52 C54 H54 119.4 . . ?
C54 C55 C57 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C57 C55 H55 120.1 . . ?
C57 C56 C53 122.0(3) . . ?
C57 C56 H56 119.0 . . ?
C53 C56 H56 119.0 . . ?
C56 C57 C55 119.7(3) . . ?
C56 C57 C58 120.1(3) . . ?
C55 C57 C58 119.9(3) . . ?
O15 C58 O14 124.5(3) . . ?
O15 C58 C57 119.6(3) . . ?
O14 C58 C57 115.9(3) . . ?
N7 C62 N6 110.9(3) . . ?
N7 C62 H62 124.6 . . ?
N6 C62 H62 124.6 . . ?
C64 C63 N6 106.3(3) . . ?
C64 C63 H63 126.8 . . ?
N6 C63 H63 126.8 . . ?
C63 C64 N7 109.8(4) . . ?
C63 C64 H64 125.1 . . ?
N7 C64 H64 125.1 . . ?
N8 C65 C9 114.5(3) . . ?
N8 C65 H65A 108.6 . . ?
C9 C65 H65A 108.6 . . ?
N8 C65 H65B 108.6 . . ?
C9 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
N9 C67 N8 111.1(3) . . ?
N9 C67 H67 124.5 . . ?
N8 C67 H67 124.5 . . ?
C69 C68 N8 107.2(3) . . ?
C69 C68 H68 126.4 . . ?
N8 C68 H68 126.4 . . ?
C68 C69 N9 108.8(3) . . ?
C68 C69 H69 125.6 . . ?
N9 C69 H69 125.6 . . ?
C40 N1 C41 106.8(3) . . ?
C40 N1 C38 128.4(3) . . ?
C41 N1 C38 124.8(3) . . ?
C40 N2 C42 104.9(3) . . ?
C40 N2 Zn2 125.7(2) . . ?
C42 N2 Zn2 126.5(2) . . ?
C43 N3 C44 104.5(3) . . ?
C43 N3 Zn2 125.8(2) . . ?
C44 N3 Zn2 127.8(2) . . ?
C43 N4 C45 107.0(3) . . ?
C43 N4 C39 127.9(3) . . ?
C45 N4 C39 125.1(3) . . ?
C62 N6 C63 107.3(3) . . ?
C62 N6 C37 128.5(3) . . ?
C63 N6 C37 124.2(3) . . ?
C62 N7 C64 105.7(3) . . ?
C62 N7 Zn1 121.6(2) . . ?
C64 N7 Zn1 129.7(3) . . ?
C67 N8 C68 107.2(3) . . ?
C67 N8 C65 127.2(3) . . ?
C68 N8 C65 125.6(3) . . ?
C67 N9 C69 105.6(3) . . ?
C67 N9 Zn1 126.3(2) . . ?
C69 N9 Zn1 126.8(2) . . ?
C4 O1 C25 115.8(2) . . ?
C8 O2 C25 116.4(2) . . ?
C10 O3 C28 117.2(3) . . ?
C14 O4 C28 117.0(3) . . ?
C16 O5 C31 115.4(3) . . ?
C19 O6 C31 116.5(3) . . ?
C23 O7 C34 114.1(3) . . ?
C2 O8 C34 115.5(2) . . ?
Zn1 O11 Zn2 135.86(14) . . ?
Zn1 O11 H13 110(4) . . ?
Zn2 O11 H13 114(4) . . ?
C58 O14 Zn1 116.53(19) . 2_546 ?
C47 O13 Zn2 111.3(2) . . ?
O9 C46 O10 127.9(4) . . ?
O9 C46 H46 122(4) . . ?
O10 C46 H46 109(4) . . ?

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
C6 C1 C2 C3 -2.2(4) . . . . ?
C35 C1 C2 C3 -180.0(3) . . . . ?
C6 C1 C2 O8 -179.0(3) . . . . ?
C35 C1 C2 O8 3.3(4) . . . . ?
O8 C2 C3 C4 -179.9(3) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
O8 C2 C3 C38 5.8(4) . . . . ?
C1 C2 C3 C38 -170.9(3) . . . . ?
C2 C3 C4 O1 -178.2(3) . . . . ?
C38 C3 C4 O1 -4.0(5) . . . . ?
C2 C3 C4 C5 -3.0(5) . . . . ?
C38 C3 C4 C5 171.2(3) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
O1 C4 C5 C6 176.9(3) . . . . ?
C3 C4 C5 C26 179.1(3) . . . . ?
O1 C4 C5 C26 -5.8(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C26 C5 C6 C1 -178.0(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C35 C1 C6 C5 178.6(3) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C26 C7 C8 C9 -178.6(3) . . . . ?
C12 C7 C8 O2 -178.8(3) . . . . ?
C26 C7 C8 O2 2.9(4) . . . . ?
C7 C8 C9 C10 2.4(5) . . . . ?
O2 C8 C9 C10 -179.0(3) . . . . ?
C7 C8 C9 C65 -173.3(3) . . . . ?
O2 C8 C9 C65 5.3(4) . . . . ?
C8 C9 C10 O3 -179.9(3) . . . . ?
C65 C9 C10 O3 -4.1(4) . . . . ?
C8 C9 C10 C11 -3.2(5) . . . . ?
C65 C9 C10 C11 172.6(3) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
O3 C10 C11 C12 178.5(3) . . . . ?
C9 C10 C11 C29 -179.6(3) . . . . ?
O3 C10 C11 C29 -3.0(5) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C29 C11 C12 C7 -178.1(3) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
C26 C7 C12 C11 177.1(3) . . . . ?
C18 C13 C14 C15 -2.0(4) . . . . ?
C29 C13 C14 C15 179.0(3) . . . . ?
C18 C13 C14 O4 -178.9(2) . . . . ?
C29 C13 C14 O4 2.1(4) . . . . ?
O4 C14 C15 C16 -179.0(3) . . . . ?
C13 C14 C15 C16 4.1(5) . . . . ?
O4 C14 C15 C37 6.8(4) . . . . ?
C13 C14 C15 C37 -170.2(3) . . . . ?
C14 C15 C16 O5 179.0(3) . . . . ?
C37 C15 C16 O5 -6.7(4) . . . . ?
C14 C15 C16 C17 -4.1(5) . . . . ?
C37 C15 C16 C17 170.1(3) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
O5 C16 C17 C18 179.0(3) . . . . ?
C15 C16 C17 C32 -179.6(3) . . . . ?
O5 C16 C17 C32 -2.7(4) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C32 C17 C18 C13 -178.1(3) . . . . ?
C14 C13 C18 C17 -0.2(4) . . . . ?
C29 C13 C18 C17 178.8(3) . . . . ?
C24 C19 C20 C21 -2.8(5) . . . . ?
O6 C19 C20 C21 179.5(3) . . . . ?
C24 C19 C20 C32 178.8(3) . . . . ?
O6 C19 C20 C32 1.2(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C32 C20 C21 C22 177.8(3) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C20 C21 C22 C35 -177.6(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C35 C22 C23 C24 -179.4(3) . . . . ?
C21 C22 C23 O7 180.0(3) . . . . ?
C35 C22 C23 O7 -1.6(5) . . . . ?
O6 C19 C24 C23 -176.7(3) . . . . ?
C20 C19 C24 C23 5.6(5) . . . . ?
O6 C19 C24 C39 8.9(5) . . . . ?
C20 C19 C24 C39 -168.8(3) . . . . ?
C22 C23 C24 C19 -5.3(5) . . . . ?
O7 C23 C24 C19 176.8(3) . . . . ?
C22 C23 C24 C39 169.1(3) . . . . ?
O7 C23 C24 C39 -8.8(5) . . . . ?
C12 C7 C26 C5 -91.2(3) . . . . ?
C8 C7 C26 C5 87.0(4) . . . . ?
C12 C7 C26 C27 35.4(4) . . . . ?
C8 C7 C26 C27 -146.4(3) . . . . ?
C6 C5 C26 C7 91.8(4) . . . . ?
C4 C5 C26 C7 -85.4(4) . . . . ?
C6 C5 C26 C27 -35.9(5) . . . . ?
C4 C5 C26 C27 146.9(3) . . . . ?
C18 C13 C29 C11 -91.2(3) . . . . ?
C14 C13 C29 C11 87.8(4) . . . . ?
C18 C13 C29 C30 34.7(4) . . . . ?
C14 C13 C29 C30 -146.3(3) . . . . ?
C12 C11 C29 C13 91.3(4) . . . . ?
C10 C11 C29 C13 -87.1(4) . . . . ?
C12 C11 C29 C30 -35.6(5) . . . . ?
C10 C11 C29 C30 145.9(3) . . . . ?
C18 C17 C32 C33 -34.9(4) . . . . ?
C16 C17 C32 C33 146.9(3) . . . . ?
C18 C17 C32 C20 90.6(3) . . . . ?
C16 C17 C32 C20 -87.6(3) . . . . ?
C21 C20 C32 C17 -90.2(4) . . . . ?
C19 C20 C32 C17 88.0(4) . . . . ?
C21 C20 C32 C33 36.1(5) . . . . ?
C19 C20 C32 C33 -145.7(3) . . . . ?
C6 C1 C35 C22 -92.7(3) . . . . ?
C2 C1 C35 C22 84.9(3) . . . . ?
C6 C1 C35 C36 35.6(4) . . . . ?
C2 C1 C35 C36 -146.9(3) . . . . ?
C21 C22 C35 C1 91.4(3) . . . . ?
C23 C22 C35 C1 -86.9(4) . . . . ?
C21 C22 C35 C36 -36.4(5) . . . . ?
C23 C22 C35 C36 145.3(3) . . . . ?
C16 C15 C37 N6 108.4(4) . . . . ?
C14 C15 C37 N6 -77.5(5) . . . . ?
C2 C3 C38 N1 -66.2(5) . . . . ?
C4 C3 C38 N1 119.7(4) . . . . ?
C19 C24 C39 N4 -115.1(4) . . . . ?
C23 C24 C39 N4 70.6(5) . . . . ?
N1 C41 C42 N2 1.4(5) . . . . ?
N3 C44 C45 N4 -0.6(4) . . . . ?
O12 C47 C48 C51 -175.7(3) . . . . ?
O13 C47 C48 C51 3.4(5) . . . . ?
O12 C47 C48 C49 6.5(5) . . . . ?
O13 C47 C48 C49 -174.5(3) . . . . ?
C51 C48 C49 C50 -1.8(5) . . . . ?
C47 C48 C49 C50 176.1(3) . . . . ?
C48 C49 C50 C53 1.6(5) . . . . ?
C49 C48 C51 C52 -0.2(5) . . . . ?
C47 C48 C51 C52 -178.0(3) . . . . ?
C48 C51 C52 C54 179.9(3) . . . . ?
C48 C51 C52 C53 2.3(4) . . . . ?
C49 C50 C53 C56 -175.7(3) . . . . ?
C49 C50 C53 C52 0.7(5) . . . . ?
C54 C52 C53 C50 179.8(3) . . . . ?
C51 C52 C53 C50 -2.5(4) . . . . ?
C54 C52 C53 C56 -3.7(4) . . . . ?
C51 C52 C53 C56 174.0(3) . . . . ?
C53 C52 C54 C55 5.0(4) . . . . ?
C51 C52 C54 C55 -172.6(3) . . . . ?
C52 C54 C55 C57 -2.4(5) . . . . ?
C50 C53 C56 C57 176.3(3) . . . . ?
C52 C53 C56 C57 -0.1(4) . . . . ?
C53 C56 C57 C55 2.7(5) . . . . ?
C53 C56 C57 C58 -171.4(3) . . . . ?
C54 C55 C57 C56 -1.5(5) . . . . ?
C54 C55 C57 C58 172.6(3) . . . . ?
C56 C57 C58 O15 -14.8(5) . . . . ?
C55 C57 C58 O15 171.1(3) . . . . ?
C56 C57 C58 O14 164.8(3) . . . . ?
C55 C57 C58 O14 -9.3(4) . . . . ?
N6 C63 C64 N7 -0.6(6) . . . . ?
C8 C9 C65 N8 -117.3(4) . . . . ?
C10 C9 C65 N8 67.1(4) . . . . ?
N8 C68 C69 N9 -0.7(4) . . . . ?
N2 C40 N1 C41 0.8(4) . . . . ?
N2 C40 N1 C38 -177.4(3) . . . . ?
C42 C41 N1 C40 -1.3(4) . . . . ?
C42 C41 N1 C38 177.0(4) . . . . ?
C3 C38 N1 C40 -44.5(5) . . . . ?
C3 C38 N1 C41 137.6(4) . . . . ?
N1 C40 N2 C42 0.0(4) . . . . ?
N1 C40 N2 Zn2 -161.7(2) . . . . ?
C41 C42 N2 C40 -0.9(5) . . . . ?
C41 C42 N2 Zn2 160.6(3) . . . . ?
N4 C43 N3 C44 -0.4(4) . . . . ?
N4 C43 N3 Zn2 164.8(2) . . . . ?
C45 C44 N3 C43 0.7(4) . . . . ?
C45 C44 N3 Zn2 -164.2(3) . . . . ?
N3 C43 N4 C45 0.0(4) . . . . ?
N3 C43 N4 C39 179.9(3) . . . . ?
C44 C45 N4 C43 0.4(4) . . . . ?
C44 C45 N4 C39 -179.5(3) . . . . ?
C24 C39 N4 C43 38.6(6) . . . . ?
C24 C39 N4 C45 -141.6(4) . . . . ?
N7 C62 N6 C63 0.2(5) . . . . ?
N7 C62 N6 C37 -179.9(4) . . . . ?
C64 C63 N6 C62 0.2(5) . . . . ?
C64 C63 N6 C37 -179.7(4) . . . . ?
C15 C37 N6 C62 -22.3(7) . . . . ?
C15 C37 N6 C63 157.6(5) . . . . ?
N6 C62 N7 C64 -0.6(5) . . . . ?
N6 C62 N7 Zn1 -162.8(2) . . . . ?
C63 C64 N7 C62 0.7(5) . . . . ?
C63 C64 N7 Zn1 161.0(3) . . . . ?
N9 C67 N8 C68 -0.2(4) . . . . ?
N9 C67 N8 C65 179.5(3) . . . . ?
C69 C68 N8 C67 0.6(4) . . . . ?
C69 C68 N8 C65 -179.2(3) . . . . ?
C9 C65 N8 C67 41.1(5) . . . . ?
C9 C65 N8 C68 -139.3(3) . . . . ?
N8 C67 N9 C69 -0.2(4) . . . . ?
N8 C67 N9 Zn1 167.53(19) . . . . ?
C68 C69 N9 C67 0.5(4) . . . . ?
C68 C69 N9 Zn1 -167.1(2) . . . . ?
C3 C4 O1 C25 -102.1(4) . . . . ?
C5 C4 O1 C25 82.6(4) . . . . ?
O2 C25 O1 C4 -94.2(3) . . . . ?
C9 C8 O2 C25 101.4(4) . . . . ?
C7 C8 O2 C25 -80.0(4) . . . . ?
O1 C25 O2 C8 93.2(3) . . . . ?
C9 C10 O3 C28 -104.9(3) . . . . ?
C11 C10 O3 C28 78.4(3) . . . . ?
O4 C28 O3 C10 -93.1(3) . . . . ?
C15 C14 O4 C28 103.9(4) . . . . ?
C13 C14 O4 C28 -79.1(4) . . . . ?
O3 C28 O4 C14 93.9(4) . . . . ?
C15 C16 O5 C31 -103.0(4) . . . . ?
C17 C16 O5 C31 80.0(4) . . . . ?
O6 C31 O5 C16 -95.9(4) . . . . ?
C24 C19 O6 C31 104.5(4) . . . . ?
C20 C19 O6 C31 -77.7(4) . . . . ?
O5 C31 O6 C19 95.0(3) . . . . ?
C24 C23 O7 C34 -102.7(4) . . . . ?
C22 C23 O7 C34 79.3(4) . . . . ?
O8 C34 O7 C23 -98.1(3) . . . . ?
C3 C2 O8 C34 104.3(3) . . . . ?
C1 C2 O8 C34 -78.8(4) . . . . ?
O7 C34 O8 C2 97.3(3) . . . . ?
O15 C58 O14 Zn1 1.6(5) . . . 2_546 ?
C57 C58 O14 Zn1 -178.0(2) . . . 2_546 ?
O12 C47 O13 Zn2 1.7(5) . . . . ?
C48 C47 O13 Zn2 -177.4(2) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_Compound-7
_database_code_depnum_ccdc_archive 'CCDC 2127078'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C152 H158 N26 O36 Zn4'
_chemical_formula_sum            'C152 H158 N26 O36 Zn4'
_chemical_formula_weight         3186.51

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'

_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                   12.5628(5)
_cell_length_b                   13.2187(5)
_cell_length_c                   24.0978(9)
_cell_angle_alpha                86.376(3)
_cell_angle_beta                 81.813(3)
_cell_angle_gamma                67.430(4)
_cell_volume                     3657.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7643
_cell_measurement_theta_min      3.7220
_cell_measurement_theta_max      26.9110

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            28522
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.389
_diffrn_reflns_theta_max         29.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16601
_reflns_number_gt                10697
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0759P)²+3.6536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16601
_refine_ls_number_parameters     968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.52061(4) 0.02480(3) 0.67733(2) 0.03824(13) Uani 1 1 d . . . . .
Zn2 Zn 0.29603(4) -0.08011(4) 0.70882(2) 0.04147(14) Uani 1 1 d . . . . .
C1 C 0.5321(3) -0.4716(3) 0.90759(15) 0.0364(8) Uani 1 1 d . . . . .
C2 C 0.4246(3) -0.3890(3) 0.90415(15) 0.0378(9) Uani 1 1 d . . . . .
C3 C 0.3934(3) -0.2864(3) 0.92683(15) 0.0384(9) Uani 1 1 d . . . . .
C4 C 0.4765(3) -0.2648(3) 0.95090(14) 0.0365(8) Uani 1 1 d . . . . .
C5 C 0.5857(3) -0.3454(3) 0.95544(14) 0.0360(8) Uani 1 1 d . . . . .
C6 C 0.6118(3) -0.4478(3) 0.93321(15) 0.0359(8) Uani 1 1 d . . . . .
H6 H 0.684833 -0.502076 0.935566 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7394(3) -0.2726(3) 0.93584(15) 0.0357(8) Uani 1 1 d . . . . .
C8 C 0.6941(3) -0.1608(3) 0.92313(15) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.7486(3) -0.1151(3) 0.88018(15) 0.0357(9) Uani 1 1 d . . . . .
C10 C 0.8474(3) -0.1850(3) 0.84810(16) 0.0367(9) Uani 1 1 d . . . . .
C11 C 0.8963(3) -0.2967(3) 0.85947(16) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.8404(3) -0.3385(3) 0.90299(16) 0.0365(9) Uani 1 1 d . . . . .
H12 H 0.871292 -0.413291 0.910652 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9744(3) -0.4075(3) 0.77308(17) 0.0395(9) Uani 1 1 d . . . . .
C14 C 0.9596(3) -0.3433(3) 0.72535(17) 0.0403(9) Uani 1 1 d . . . . .
C15 C 0.9320(3) -0.3752(3) 0.67660(17) 0.0443(10) Uani 1 1 d . . . . .
C16 C 0.9110(4) -0.4712(3) 0.67878(16) 0.0412(9) Uani 1 1 d . . . . .
C17 C 0.9250(3) -0.5385(3) 0.72631(17) 0.0409(9) Uani 1 1 d . . . . .
C18 C 0.9569(3) -0.5054(3) 0.77271(17) 0.0400(9) Uani 1 1 d . . . . .
H18 H 0.966873 -0.549887 0.804557 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7708(4) -0.6112(3) 0.74652(16) 0.0389(9) Uani 1 1 d . . . . .
C20 C 0.6908(4) -0.5751(3) 0.70765(16) 0.0395(9) Uani 1 1 d . . . . .
C21 C 0.5722(4) -0.5468(3) 0.72359(16) 0.0405(9) Uani 1 1 d . . . . .
C22 C 0.5337(4) -0.5474(3) 0.78043(17) 0.0386(9) Uani 1 1 d . . . . .
C23 C 0.6091(4) -0.5823(3) 0.82102(16) 0.0378(9) Uani 1 1 d . . . . .
C24 C 0.7274(4) -0.6135(3) 0.80257(16) 0.0370(9) Uani 1 1 d . . . . .
H24 H 0.779342 -0.636900 0.828955 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4866(4) -0.0871(3) 0.94193(17) 0.0450(10) Uani 1 1 d . . . . .
H25A H 0.494923 -0.103155 0.902454 0.054 Uiso 1 1 calc R U . . .
H25B H 0.429359 -0.013319 0.948142 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6751(4) -0.3191(3) 0.98160(15) 0.0408(9) Uani 1 1 d . . . . .
H26 H 0.632123 -0.260575 1.008721 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7543(4) -0.4155(4) 1.01366(18) 0.0533(11) Uani 1 1 d . . . . .
H27A H 0.707913 -0.440774 1.041879 0.080 Uiso 1 1 calc R U . . .
H27B H 0.799652 -0.473925 0.988117 0.080 Uiso 1 1 calc R U . . .
H27C H 0.805255 -0.392502 1.031128 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8856(4) -0.1536(3) 0.74957(17) 0.0442(10) Uani 1 1 d . . . . .
H28A H 0.880087 -0.088047 0.727679 0.053 Uiso 1 1 calc R U . . .
H28B H 0.812849 -0.163575 0.750248 0.053 Uiso 1 1 calc R U . . .
C29 C 1.0064(3) -0.3693(3) 0.82411(18) 0.0412(9) Uani 1 1 d . . . . .
H29 H 1.049578 -0.322905 0.810222 0.049 Uiso 1 1 calc R U . . .
C30 C 1.0863(4) -0.4626(4) 0.8583(2) 0.0545(12) Uani 1 1 d . . . . .
H30A H 1.102849 -0.432628 0.889723 0.082 Uiso 1 1 calc R U . . .
H30B H 1.048437 -0.511975 0.871386 0.082 Uiso 1 1 calc R U . . .
H30C H 1.157616 -0.501562 0.834957 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7597(4) -0.4800(4) 0.63298(18) 0.0522(11) Uani 1 1 d . . . . .
H31A H 0.715208 -0.419010 0.657852 0.063 Uiso 1 1 calc R U . . .
H31B H 0.737703 -0.458286 0.595741 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8983(4) -0.6414(3) 0.72695(17) 0.0423(9) Uani 1 1 d . . . . .
H32 H 0.911367 -0.664522 0.687885 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9779(4) -0.7377(3) 0.7591(2) 0.0580(12) Uani 1 1 d . . . . .
H33A H 1.057497 -0.752344 0.744463 0.087 Uiso 1 1 calc R U . . .
H33B H 0.965338 -0.719761 0.798093 0.087 Uiso 1 1 calc R U . . .
H33C H 0.960752 -0.801378 0.754897 0.087 Uiso 1 1 calc R U . . .
C34 C 0.3575(4) -0.4091(3) 0.81960(17) 0.0449(10) Uani 1 1 d . . . . .
H34A H 0.282405 -0.374656 0.806147 0.054 Uiso 1 1 calc R U . . .
H34B H 0.403006 -0.365448 0.806325 0.054 Uiso 1 1 calc R U . . .
C35 C 0.5622(4) -0.5835(3) 0.88251(16) 0.0422(9) Uani 1 1 d . . . . .
H35 H 0.489071 -0.594617 0.884099 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6422(4) -0.6784(3) 0.91539(18) 0.0561(12) Uani 1 1 d . . . . .
H36A H 0.608435 -0.675168 0.953887 0.084 Uiso 1 1 calc R U . . .
H36B H 0.651688 -0.746687 0.899638 0.084 Uiso 1 1 calc R U . . .
H36C H 0.716615 -0.672727 0.913251 0.084 Uiso 1 1 calc R U . . .
C37 C 0.2700(4) -0.2042(4) 0.92967(18) 0.0499(10) Uani 1 1 d . . . . .
H37A H 0.218399 -0.238624 0.947972 0.060 Uiso 1 1 calc R U . . .
H37B H 0.261798 -0.143649 0.952848 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1251(4) -0.1410(4) 0.8604(2) 0.0567(12) Uani 1 1 d . . . . .
H38 H 0.064511 -0.155240 0.881721 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1247(4) -0.0967(4) 0.80854(19) 0.0538(11) Uani 1 1 d . . . . .
H39 H 0.062335 -0.074302 0.787824 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2935(4) -0.1298(3) 0.83253(17) 0.0450(10) Uani 1 1 d . . . . .
H40 H 0.369846 -0.135732 0.831936 0.054 Uiso 1 1 calc R U . . .
C41 C 0.7068(4) 0.0076(3) 0.87236(17) 0.0452(10) Uani 1 1 d . . . . .
H41A H 0.641958 0.042008 0.900951 0.054 Uiso 1 1 calc R U . . .
H41B H 0.768815 0.031162 0.877748 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6030(3) 0.0141(3) 0.78924(16) 0.0379(9) Uani 1 1 d . . . . .
H42 H 0.572909 -0.038524 0.802144 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6962(4) 0.1247(3) 0.78444(19) 0.0506(11) Uani 1 1 d . . . . .
H43 H 0.741411 0.161749 0.792989 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6440(4) 0.1379(3) 0.73823(19) 0.0503(11) Uani 1 1 d . . . . .
H44 H 0.646940 0.186410 0.708945 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9350(4) -0.3119(3) 0.62217(18) 0.0527(11) Uani 1 1 d . . . . .
H45A H 1.009404 -0.304135 0.614635 0.063 Uiso 1 1 calc R U . . .
H45B H 0.929899 -0.354480 0.592031 0.063 Uiso 1 1 calc R U . . .
C46 C 0.8559(5) -0.1141(4) 0.5943(2) 0.0654(14) Uani 1 1 d . . . . .
H46 H 0.923716 -0.111117 0.574308 0.078 Uiso 1 1 calc R U . . .
C47 C 0.7518(4) -0.0317(4) 0.6022(2) 0.0610(13) Uani 1 1 d . . . . .
H47 H 0.735408 0.039341 0.588457 0.073 Uiso 1 1 calc R U . . .
C48 C 0.7326(4) -0.1723(3) 0.64420(18) 0.0455(10) Uani 1 1 d . . . . .
H48 H 0.701409 -0.218198 0.665118 0.055 Uiso 1 1 calc R U . . .
C49 C 0.4904(4) -0.5227(3) 0.68055(19) 0.0508(11) Uani 1 1 d . . . . .
H49A H 0.534991 -0.533578 0.643565 0.061 Uiso 1 1 calc R U . . .
H49B H 0.452431 -0.574805 0.685313 0.061 Uiso 1 1 calc R U . . .
C50 C 0.2876(4) -0.3834(4) 0.6767(2) 0.0558(12) Uani 1 1 d . . . . .
H50 H 0.251115 -0.430629 0.671143 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4180(4) -0.3204(3) 0.68957(16) 0.0400(9) Uani 1 1 d . . . . .
H51 H 0.488726 -0.317608 0.694755 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2382(4) -0.2735(4) 0.6797(2) 0.0550(12) Uani 1 1 d . . . . .
H52 H 0.160480 -0.231289 0.676866 0.066 Uiso 1 1 calc R U . . .
C53 C 0.1006(4) 0.0354(3) 0.65971(18) 0.0481(10) Uani 1 1 d . . . . .
C54 C 0.0305(4) 0.1174(3) 0.61966(17) 0.0417(9) Uani 1 1 d . . . . .
C55 C 0.0794(4) 0.1763(3) 0.58226(19) 0.0509(11) Uani 1 1 d . . . . .
H55 H 0.157761 0.163962 0.580866 0.061 Uiso 1 1 calc R U . . .
C56 C 0.0119(4) 0.2537(3) 0.54694(18) 0.0517(11) Uani 1 1 d . . . . .
H56 H 0.044903 0.293318 0.521927 0.062 Uiso 1 1 calc R U . . .
C57 C -0.1039(4) 0.2718(3) 0.54892(17) 0.0435(10) Uani 1 1 d . . . . .
C58 C -0.1532(4) 0.2127(3) 0.58562(18) 0.0472(10) Uani 1 1 d . . . . .
H58 H -0.231487 0.224954 0.586712 0.057 Uiso 1 1 calc R U . . .
C59 C -0.0858(4) 0.1350(3) 0.62082(18) 0.0473(10) Uani 1 1 d . . . . .
H59 H -0.118742 0.094617 0.645303 0.057 Uiso 1 1 calc R U . . .
C60 C -0.2254(4) 0.5007(3) 0.45981(16) 0.0428(9) Uani 1 1 d . . . . .
C61 C -0.1819(4) 0.5688(3) 0.42759(19) 0.0529(11) Uani 1 1 d . . . . .
H61 H -0.102825 0.554781 0.423740 0.064 Uiso 1 1 calc R U . . .
C62 C -0.2561(4) 0.6587(3) 0.40078(19) 0.0505(11) Uani 1 1 d . . . . .
H62 H -0.226619 0.704563 0.378651 0.061 Uiso 1 1 calc R U . . .
C63 C -0.3741(4) 0.6802(3) 0.40689(16) 0.0392(9) Uani 1 1 d . . . . .
C64 C -0.4161(4) 0.6096(3) 0.43832(16) 0.0434(9) Uani 1 1 d . . . . .
H64 H -0.495036 0.622915 0.441859 0.052 Uiso 1 1 calc R U . . .
C65 C -0.3426(4) 0.5196(3) 0.46455(17) 0.0478(10) Uani 1 1 d . . . . .
H65 H -0.371448 0.471907 0.485331 0.057 Uiso 1 1 calc R U . . .
C66 C -0.4570(4) 0.7805(3) 0.38072(16) 0.0425(9) Uani 1 1 d . . . . .
C68 C 0.1068(9) 0.1332(8) 0.9928(4) 0.159(4) Uani 1 1 d . . . . .
H68A H 0.121004 0.056877 0.990179 0.239 Uiso 1 1 calc R U . . .
H68B H 0.178248 0.144234 0.982172 0.239 Uiso 1 1 calc R U . . .
H68C H 0.076631 0.157058 1.030656 0.239 Uiso 1 1 calc R U . . .
C69 C -0.0100(8) 0.1311(6) 0.9204(4) 0.136(3) Uani 1 1 d . . . . .
H69A H 0.024888 0.054980 0.930248 0.204 Uiso 1 1 calc R U . . .
H69B H -0.093100 0.153865 0.925785 0.204 Uiso 1 1 calc R U . . .
H69C H 0.015771 0.141828 0.881878 0.204 Uiso 1 1 calc R U . . .
C70 C -0.0146(7) 0.3012(6) 0.9492(4) 0.113(3) Uani 1 1 d . . . . .
C71 C 0.3808(7) 0.2367(8) 0.8590(4) 0.162(4) Uani 1 1 d . . . . .
H71A H 0.404093 0.297295 0.848976 0.243 Uiso 1 1 calc R U . . .
H71B H 0.333383 0.250082 0.894812 0.243 Uiso 1 1 calc R U . . .
H71C H 0.448556 0.170907 0.861147 0.243 Uiso 1 1 calc R U . . .
C72 C 0.2987(6) 0.2816(6) 0.7629(3) 0.098(2) Uani 1 1 d . . . . .
H72A H 0.329501 0.338022 0.761700 0.147 Uiso 1 1 calc R U . . .
H72B H 0.339385 0.231096 0.732953 0.147 Uiso 1 1 calc R U . . .
H72C H 0.217560 0.313993 0.758764 0.147 Uiso 1 1 calc R U . . .
C73 C 0.2749(8) 0.1428(7) 0.8242(5) 0.133(3) Uani 1 1 d . . . . .
C74 C 0.4319(17) -0.0801(15) 0.5401(8) 0.283(9) Uiso 1 1 d . . . . .
H74A H 0.506265 -0.080857 0.545958 0.424 Uiso 1 1 calc R U . . .
H74B H 0.417198 -0.055659 0.502599 0.424 Uiso 1 1 calc R U . . .
H74C H 0.372426 -0.031215 0.566344 0.424 Uiso 1 1 calc R U . . .
C75 C 0.3175(15) -0.1744(14) 0.5384(7) 0.254(8) Uiso 1 1 d . . . . .
H75A H 0.309150 -0.243810 0.543039 0.381 Uiso 1 1 calc R U . . .
H75B H 0.260917 -0.123110 0.564671 0.381 Uiso 1 1 calc R U . . .
H75C H 0.305689 -0.147554 0.500926 0.381 Uiso 1 1 calc R U . . .
C76 C 0.5645(14) -0.2650(13) 0.5678(6) 0.211(6) Uiso 1 1 d . . . . .
N1 N 0.2330(3) -0.1609(3) 0.87571(14) 0.0450(8) Uani 1 1 d . . . . .
N2 N 0.2309(3) -0.0896(3) 0.79085(15) 0.0451(8) Uani 1 1 d . . . . .
N3 N 0.6701(3) 0.0455(2) 0.81684(14) 0.0399(8) Uani 1 1 d . . . . .
N4 N 0.5852(3) 0.0682(3) 0.74095(14) 0.0416(8) Uani 1 1 d . . . . .
N5 N 0.8430(3) -0.2033(3) 0.62120(14) 0.0444(8) Uani 1 1 d . . . . .
N6 N 0.6730(3) -0.0678(3) 0.63354(14) 0.0421(8) Uani 1 1 d . . . . .
N7 N 0.4017(3) -0.4123(3) 0.68332(14) 0.0429(8) Uani 1 1 d . . . . .
N8 N 0.3211(3) -0.2337(3) 0.68749(14) 0.0433(8) Uani 1 1 d . . . . .
N9 N -0.1846(3) 0.3544(3) 0.51723(15) 0.0488(9) Uani 1 1 d . . . . .
N10 N -0.1413(3) 0.4132(3) 0.48829(14) 0.0483(9) Uani 1 1 d . . . . .
N11 N 0.3134(4) 0.2239(3) 0.8161(2) 0.0689(12) Uani 1 1 d . . . . .
N12 N 0.0237(5) 0.1956(4) 0.9558(2) 0.0815(14) Uani 1 1 d . . . . .
N13 N 0.4318(9) -0.1876(7) 0.5483(2) 0.148(3) Uani 1 1 d . . . . .
O1 O 0.4455(3) -0.1620(2) 0.97416(11) 0.0464(7) Uani 1 1 d . . . . .
O2 O 0.5950(3) -0.0919(2) 0.95553(11) 0.0437(7) Uani 1 1 d . . . . .
O3 O 0.9006(2) -0.1380(2) 0.80519(12) 0.0434(7) Uani 1 1 d . . . . .
O4 O 0.9769(2) -0.2448(2) 0.72271(12) 0.0478(7) Uani 1 1 d . . . . .
O5 O 0.8801(3) -0.5015(2) 0.63152(11) 0.0517(7) Uani 1 1 d . . . . .
O6 O 0.7302(3) -0.5709(2) 0.65124(11) 0.0511(7) Uani 1 1 d . . . . .
O7 O 0.4141(2) -0.5150(2) 0.79647(12) 0.0457(7) Uani 1 1 d . . . . .
O8 O 0.3408(2) -0.4089(2) 0.87903(11) 0.0454(7) Uani 1 1 d . . . . .
O9 O 0.2030(3) 0.0328(2) 0.66125(14) 0.0566(8) Uani 1 1 d . . . . .
O10 O 0.0585(3) -0.0231(3) 0.68873(15) 0.0694(10) Uani 1 1 d . . . . .
O11 O -0.4154(3) 0.8514(2) 0.36048(13) 0.0503(7) Uani 1 1 d . . . . .
O12 O -0.5576(3) 0.7897(3) 0.37983(15) 0.0635(9) Uani 1 1 d . . . . .
O14 O 0.5632(4) -0.2048(3) 0.81704(19) 0.0908(13) Uani 1 1 d . . . . .
O15 O 0.6209(4) -0.2866(4) 0.73768(15) 0.0871(13) Uani 1 1 d . . . . .
O16 O -0.0771(5) 0.3540(4) 0.9136(2) 0.1194(18) Uani 1 1 d . . . . .
O17 O 0.2897(9) 0.0921(8) 0.8760(5) 0.228(4) Uani 1 1 d . . . . .
O18 O 0.5086(10) -0.3461(9) 0.5702(5) 0.243(4) Uiso 1 1 d . . . . .
O13 O 0.4432(3) -0.0690(3) 0.70897(15) 0.0549(9) Uani 1 1 d . . . . .
H13 H 0.481(5) -0.114(5) 0.721(3) 0.082 Uiso 1 1 d . U . . .
C67 C 0.6214(4) -0.2811(4) 0.78760(19) 0.0459(10) Uani 1 1 d . . . . .
H67 H 0.674(4) -0.347(4) 0.810(2) 0.069 Uiso 1 1 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 O13 1.914(3) . ?
Zn1 O11 1.936(2) 2_566 ?
Zn1 N6 2.016(4) . ?
Zn1 N4 2.040(3) . ?
Zn2 O13 1.910(3) . ?
Zn2 O9 1.932(3) . ?
Zn2 N8 2.019(3) . ?
Zn2 N2 2.044(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.387(5) . ?
C1 C35 1.522(5) . ?
C2 C3 1.384(6) . ?
C2 O8 1.400(4) . ?
C3 C4 1.389(5) . ?
C3 C37 1.508(6) . ?
C4 C5 1.391(5) . ?
C4 O1 1.393(5) . ?
C5 C6 1.389(5) . ?
C5 C26 1.519(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(5) . ?
C7 C12 1.396(6) . ?
C7 C26 1.513(5) . ?
C8 O2 1.390(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.389(6) . ?
C9 C41 1.508(5) . ?
C10 C11 1.390(5) . ?
C10 O3 1.394(5) . ?
C11 C12 1.383(5) . ?
C11 C29 1.519(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.394(5) . ?
C13 C29 1.517(6) . ?
C14 O4 1.396(5) . ?
C14 C15 1.403(6) . ?
C15 C16 1.389(6) . ?
C15 C45 1.515(5) . ?
C16 O5 1.382(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.388(6) . ?
C17 C32 1.520(6) . ?
C18 H18 0.9300 . ?
C19 C24 1.386(5) . ?
C19 C20 1.399(5) . ?
C19 C32 1.505(6) . ?
C20 O6 1.384(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.387(6) . ?
C21 C49 1.498(5) . ?
C22 C23 1.392(5) . ?
C22 O7 1.397(5) . ?
C23 C24 1.393(6) . ?
C23 C35 1.516(6) . ?
C24 H24 0.9300 . ?
C25 O2 1.422(5) . ?
C25 O1 1.425(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.527(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O3 1.418(5) . ?
C28 O4 1.419(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.537(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O6 1.415(5) . ?
C31 O5 1.424(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.529(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O7 1.413(5) . ?
C34 O8 1.418(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.531(5) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N1 1.452(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.346(6) . ?
C38 N1 1.378(5) . ?
C38 H38 0.9300 . ?
C39 N2 1.379(5) . ?
C39 H39 0.9300 . ?
C40 N2 1.322(5) . ?
C40 N1 1.338(5) . ?
C40 H40 0.9300 . ?
C41 N3 1.473(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N4 1.327(5) . ?
C42 N3 1.337(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.340(6) . ?
C43 N3 1.378(5) . ?
C43 H43 0.9300 . ?
C44 N4 1.378(5) . ?
C44 H44 0.9300 . ?
C45 N5 1.458(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.340(7) . ?
C46 N5 1.362(5) . ?
C46 H46 0.9300 . ?
C47 N6 1.372(5) . ?
C47 H47 0.9300 . ?
C48 N6 1.323(5) . ?
C48 N5 1.331(5) . ?
C48 H48 0.9300 . ?
C49 N7 1.456(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C52 1.346(6) . ?
C50 N7 1.365(5) . ?
C50 H50 0.9300 . ?
C51 N8 1.318(5) . ?
C51 N7 1.327(5) . ?
C51 H51 0.9300 . ?
C52 N8 1.374(5) . ?
C52 H52 0.9300 . ?
C53 O10 1.227(5) . ?
C53 O9 1.280(5) . ?
C53 C54 1.503(5) . ?
C54 C59 1.385(6) . ?
C54 C55 1.385(6) . ?
C55 C56 1.385(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(6) . ?
C57 N9 1.438(5) . ?
C58 C59 1.385(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.372(6) . ?
C60 C65 1.384(6) . ?
C60 N10 1.446(5) . ?
C61 C62 1.386(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.385(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.378(5) . ?
C63 C66 1.504(5) . ?
C64 C65 1.377(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O12 1.226(5) . ?
C66 O11 1.278(5) . ?
C68 N12 1.440(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 N12 1.451(8) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O16 1.240(8) . ?
C70 N12 1.298(8) . ?
C71 N11 1.483(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N11 1.446(7) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 N11 1.329(9) . ?
C73 O17 1.382(11) . ?
C74 N13 1.423(17) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 N13 1.432(16) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 O18 1.485(16) . ?
C76 N13 1.703(16) . ?
N9 N10 1.240(5) . ?
O14 C67 1.197(6) . ?
O15 C67 1.211(5) . ?
O13 H13 0.68(5) . ?
C67 H67 1.04(5) . ?

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
O13 Zn1 O11 110.33(12) . 2_566 ?
O13 Zn1 N6 108.53(14) . . ?
O11 Zn1 N6 118.06(13) 2_566 . ?
O13 Zn1 N4 107.11(14) . . ?
O11 Zn1 N4 113.59(12) 2_566 . ?
N6 Zn1 N4 98.21(14) . . ?
O13 Zn2 O9 110.04(12) . . ?
O13 Zn2 N8 109.38(14) . . ?
O9 Zn2 N8 113.96(13) . . ?
O13 Zn2 N2 106.66(14) . . ?
O9 Zn2 N2 118.91(14) . . ?
N8 Zn2 N2 96.94(14) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C35 120.7(3) . . ?
C6 C1 C35 121.5(3) . . ?
C1 C2 C3 122.4(3) . . ?
C1 C2 O8 120.0(4) . . ?
C3 C2 O8 117.5(3) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C37 120.7(4) . . ?
C4 C3 C37 121.0(4) . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 O1 118.4(3) . . ?
C5 C4 O1 120.0(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C26 121.5(3) . . ?
C4 C5 C26 120.2(3) . . ?
C1 C6 C5 122.0(4) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C12 117.7(4) . . ?
C8 C7 C26 119.8(4) . . ?
C12 C7 C26 122.4(3) . . ?
O2 C8 C9 118.7(3) . . ?
O2 C8 C7 119.5(3) . . ?
C9 C8 C7 121.8(4) . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C41 121.4(4) . . ?
C8 C9 C41 120.5(4) . . ?
C9 C10 C11 122.3(4) . . ?
C9 C10 O3 117.2(3) . . ?
C11 C10 O3 120.4(4) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C29 121.9(3) . . ?
C10 C11 C29 120.3(3) . . ?
C11 C12 C7 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C14 C13 C18 117.8(4) . . ?
C14 C13 C29 119.8(3) . . ?
C18 C13 C29 122.4(3) . . ?
C13 C14 O4 120.7(4) . . ?
C13 C14 C15 122.3(4) . . ?
O4 C14 C15 116.9(3) . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 C45 121.1(4) . . ?
C14 C15 C45 120.8(4) . . ?
O5 C16 C15 118.3(3) . . ?
O5 C16 C17 120.2(4) . . ?
C15 C16 C17 121.4(4) . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 C32 122.3(3) . . ?
C16 C17 C32 119.3(4) . . ?
C17 C18 C13 122.1(4) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C24 C19 C20 117.6(4) . . ?
C24 C19 C32 122.5(3) . . ?
C20 C19 C32 119.8(4) . . ?
O6 C20 C21 118.3(3) . . ?
O6 C20 C19 119.6(4) . . ?
C21 C20 C19 122.0(4) . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C49 121.4(4) . . ?
C20 C21 C49 120.9(4) . . ?
C21 C22 C23 122.8(4) . . ?
C21 C22 O7 117.5(3) . . ?
C23 C22 O7 119.7(4) . . ?
C22 C23 C24 117.1(4) . . ?
C22 C23 C35 120.5(4) . . ?
C24 C23 C35 122.4(3) . . ?
C19 C24 C23 122.7(4) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
O2 C25 O1 112.8(3) . . ?
O2 C25 H25A 109.0 . . ?
O1 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
O1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C7 C26 C5 107.6(3) . . ?
C7 C26 C27 114.0(3) . . ?
C5 C26 C27 113.5(3) . . ?
C7 C26 H26 107.1 . . ?
C5 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 113.6(3) . . ?
O3 C28 H28A 108.8 . . ?
O4 C28 H28A 108.8 . . ?
O3 C28 H28B 108.8 . . ?
O4 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C13 C29 C11 109.4(3) . . ?
C13 C29 C30 114.0(3) . . ?
C11 C29 C30 112.8(3) . . ?
C13 C29 H29 106.7 . . ?
C11 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
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 . . ?
O6 C31 O5 113.4(3) . . ?
O6 C31 H31A 108.9 . . ?
O5 C31 H31A 108.9 . . ?
O6 C31 H31B 108.9 . . ?
O5 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C19 C32 C17 108.3(3) . . ?
C19 C32 C33 114.0(3) . . ?
C17 C32 C33 114.1(3) . . ?
C19 C32 H32 106.6 . . ?
C17 C32 H32 106.6 . . ?
C33 C32 H32 106.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 O8 113.6(3) . . ?
O7 C34 H34A 108.8 . . ?
O8 C34 H34A 108.8 . . ?
O7 C34 H34B 108.8 . . ?
O8 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C23 C35 C1 109.5(3) . . ?
C23 C35 C36 113.0(4) . . ?
C1 C35 C36 113.6(3) . . ?
C23 C35 H35 106.7 . . ?
C1 C35 H35 106.7 . . ?
C36 C35 H35 106.7 . . ?
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 . . ?
N1 C37 C3 114.7(4) . . ?
N1 C37 H37A 108.6 . . ?
C3 C37 H37A 108.6 . . ?
N1 C37 H37B 108.6 . . ?
C3 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C39 C38 N1 106.4(4) . . ?
C39 C38 H38 126.8 . . ?
N1 C38 H38 126.8 . . ?
C38 C39 N2 109.5(4) . . ?
C38 C39 H39 125.2 . . ?
N2 C39 H39 125.2 . . ?
N2 C40 N1 111.3(4) . . ?
N2 C40 H40 124.3 . . ?
N1 C40 H40 124.3 . . ?
N3 C41 C9 113.6(3) . . ?
N3 C41 H41A 108.8 . . ?
C9 C41 H41A 108.8 . . ?
N3 C41 H41B 108.8 . . ?
C9 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N4 C42 N3 110.9(3) . . ?
N4 C42 H42 124.6 . . ?
N3 C42 H42 124.6 . . ?
C44 C43 N3 106.8(4) . . ?
C44 C43 H43 126.6 . . ?
N3 C43 H43 126.6 . . ?
C43 C44 N4 109.3(4) . . ?
C43 C44 H44 125.4 . . ?
N4 C44 H44 125.4 . . ?
N5 C45 C15 115.0(3) . . ?
N5 C45 H45A 108.5 . . ?
C15 C45 H45A 108.5 . . ?
N5 C45 H45B 108.5 . . ?
C15 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 N5 106.5(4) . . ?
C47 C46 H46 126.7 . . ?
N5 C46 H46 126.7 . . ?
C46 C47 N6 109.8(4) . . ?
C46 C47 H47 125.1 . . ?
N6 C47 H47 125.1 . . ?
N6 C48 N5 111.4(4) . . ?
N6 C48 H48 124.3 . . ?
N5 C48 H48 124.3 . . ?
N7 C49 C21 114.0(3) . . ?
N7 C49 H49A 108.7 . . ?
C21 C49 H49A 108.7 . . ?
N7 C49 H49B 108.7 . . ?
C21 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C52 C50 N7 106.7(4) . . ?
C52 C50 H50 126.6 . . ?
N7 C50 H50 126.6 . . ?
N8 C51 N7 111.4(3) . . ?
N8 C51 H51 124.3 . . ?
N7 C51 H51 124.3 . . ?
C50 C52 N8 109.0(4) . . ?
C50 C52 H52 125.5 . . ?
N8 C52 H52 125.5 . . ?
O10 C53 O9 124.1(4) . . ?
O10 C53 C54 120.1(4) . . ?
O9 C53 C54 115.8(4) . . ?
C59 C54 C55 119.5(3) . . ?
C59 C54 C53 119.1(4) . . ?
C55 C54 C53 121.4(4) . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.4(3) . . ?
C56 C57 N9 125.2(4) . . ?
C58 C57 N9 114.3(4) . . ?
C57 C58 C59 119.8(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 120.2(4) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C65 120.3(4) . . ?
C61 C60 N10 115.1(4) . . ?
C65 C60 N10 124.6(4) . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 119.4(3) . . ?
C64 C63 C66 119.6(4) . . ?
C62 C63 C66 121.0(4) . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C60 119.6(4) . . ?
C64 C65 H65 120.2 . . ?
C60 C65 H65 120.2 . . ?
O12 C66 O11 124.4(3) . . ?
O12 C66 C63 119.6(4) . . ?
O11 C66 C63 116.1(4) . . ?
N12 C68 H68A 109.5 . . ?
N12 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N12 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N12 C69 H69A 109.5 . . ?
N12 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N12 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O16 C70 N12 125.4(7) . . ?
N11 C71 H71A 109.5 . . ?
N11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N11 C72 H72A 109.5 . . ?
N11 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N11 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N11 C73 O17 114.0(9) . . ?
N13 C74 H74A 109.5 . . ?
N13 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N13 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N13 C75 H75A 109.5 . . ?
N13 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N13 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O18 C76 N13 78.0(9) . . ?
C40 N1 C38 107.1(3) . . ?
C40 N1 C37 127.6(3) . . ?
C38 N1 C37 125.3(4) . . ?
C40 N2 C39 105.6(3) . . ?
C40 N2 Zn2 125.5(3) . . ?
C39 N2 Zn2 124.6(3) . . ?
C42 N3 C43 107.2(3) . . ?
C42 N3 C41 127.6(3) . . ?
C43 N3 C41 125.2(3) . . ?
C42 N4 C44 105.9(3) . . ?
C42 N4 Zn1 124.7(3) . . ?
C44 N4 Zn1 127.6(3) . . ?
C48 N5 C46 107.3(4) . . ?
C48 N5 C45 128.0(3) . . ?
C46 N5 C45 124.7(4) . . ?
C48 N6 C47 105.0(4) . . ?
C48 N6 Zn1 124.6(3) . . ?
C47 N6 Zn1 127.0(3) . . ?
C51 N7 C50 107.2(3) . . ?
C51 N7 C49 126.5(3) . . ?
C50 N7 C49 126.3(3) . . ?
C51 N8 C52 105.7(3) . . ?
C51 N8 Zn2 125.4(3) . . ?
C52 N8 Zn2 127.7(3) . . ?
N10 N9 C57 113.5(4) . . ?
N9 N10 C60 112.8(4) . . ?
C73 N11 C72 116.7(6) . . ?
C73 N11 C71 116.6(7) . . ?
C72 N11 C71 126.1(6) . . ?
C70 N12 C68 125.4(6) . . ?
C70 N12 C69 119.2(6) . . ?
C68 N12 C69 115.2(6) . . ?
C74 N13 C75 103.5(12) . . ?
C74 N13 C76 105.0(12) . . ?
C75 N13 C76 151.4(11) . . ?
C4 O1 C25 116.4(3) . . ?
C8 O2 C25 116.5(3) . . ?
C10 O3 C28 116.9(3) . . ?
C14 O4 C28 116.5(3) . . ?
C16 O5 C31 115.4(3) . . ?
C20 O6 C31 116.6(3) . . ?
C22 O7 C34 115.5(3) . . ?
C2 O8 C34 115.3(3) . . ?
C53 O9 Zn2 115.2(3) . . ?
C66 O11 Zn1 115.4(2) . 2_566 ?
Zn2 O13 Zn1 137.74(15) . . ?
Zn2 O13 H13 111(5) . . ?
Zn1 O13 H13 110(5) . . ?
O14 C67 O15 126.4(5) . . ?
O14 C67 H67 112(3) . . ?
O15 C67 H67 121(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.2(5) . . . . ?
C35 C1 C2 C3 179.4(3) . . . . ?
C6 C1 C2 O8 -179.6(3) . . . . ?
C35 C1 C2 O8 2.1(5) . . . . ?
C1 C2 C3 C4 3.8(5) . . . . ?
O8 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C3 C37 -171.0(3) . . . . ?
O8 C2 C3 C37 6.4(5) . . . . ?
C2 C3 C4 C5 -3.9(5) . . . . ?
C37 C3 C4 C5 170.9(3) . . . . ?
C2 C3 C4 O1 -179.6(3) . . . . ?
C37 C3 C4 O1 -4.7(5) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
O1 C4 C5 C6 178.0(3) . . . . ?
C3 C4 C5 C26 179.6(3) . . . . ?
O1 C4 C5 C26 -4.9(5) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C35 C1 C6 C5 179.0(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C26 C5 C6 C1 -177.9(3) . . . . ?
C12 C7 C8 O2 -178.7(3) . . . . ?
C26 C7 C8 O2 4.9(5) . . . . ?
C12 C7 C8 C9 -1.6(5) . . . . ?
C26 C7 C8 C9 -178.0(3) . . . . ?
O2 C8 C9 C10 -179.8(3) . . . . ?
C7 C8 C9 C10 3.1(5) . . . . ?
O2 C8 C9 C41 5.3(5) . . . . ?
C7 C8 C9 C41 -171.9(3) . . . . ?
C8 C9 C10 C11 -3.7(5) . . . . ?
C41 C9 C10 C11 171.2(3) . . . . ?
C8 C9 C10 O3 179.8(3) . . . . ?
C41 C9 C10 O3 -5.3(5) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
O3 C10 C11 C12 179.2(3) . . . . ?
C9 C10 C11 C29 -178.3(3) . . . . ?
O3 C10 C11 C29 -1.8(5) . . . . ?
C10 C11 C12 C7 -1.2(5) . . . . ?
C29 C11 C12 C7 179.9(3) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C26 C7 C12 C11 177.0(3) . . . . ?
C18 C13 C14 O4 -179.4(3) . . . . ?
C29 C13 C14 O4 1.9(6) . . . . ?
C18 C13 C14 C15 -2.3(6) . . . . ?
C29 C13 C14 C15 178.9(3) . . . . ?
C13 C14 C15 C16 4.7(6) . . . . ?
O4 C14 C15 C16 -178.1(3) . . . . ?
C13 C14 C15 C45 -170.3(4) . . . . ?
O4 C14 C15 C45 6.9(5) . . . . ?
C14 C15 C16 O5 178.0(3) . . . . ?
C45 C15 C16 O5 -7.0(6) . . . . ?
C14 C15 C16 C17 -4.6(6) . . . . ?
C45 C15 C16 C17 170.4(4) . . . . ?
O5 C16 C17 C18 179.5(3) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
O5 C16 C17 C32 -4.0(6) . . . . ?
C15 C16 C17 C32 178.7(4) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C32 C17 C18 C13 -176.0(4) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C29 C13 C18 C17 178.5(4) . . . . ?
C24 C19 C20 O6 179.7(3) . . . . ?
C32 C19 C20 O6 2.0(5) . . . . ?
C24 C19 C20 C21 -2.7(5) . . . . ?
C32 C19 C20 C21 179.7(3) . . . . ?
O6 C20 C21 C22 -177.6(3) . . . . ?
C19 C20 C21 C22 4.7(5) . . . . ?
O6 C20 C21 C49 5.8(5) . . . . ?
C19 C20 C21 C49 -171.8(3) . . . . ?
C20 C21 C22 C23 -4.7(5) . . . . ?
C49 C21 C22 C23 171.9(3) . . . . ?
C20 C21 C22 O7 177.7(3) . . . . ?
C49 C21 C22 O7 -5.7(5) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
O7 C22 C23 C24 -180.0(3) . . . . ?
C21 C22 C23 C35 -178.7(3) . . . . ?
O7 C22 C23 C35 -1.1(5) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
C32 C19 C24 C23 177.9(3) . . . . ?
C22 C23 C24 C19 -0.2(5) . . . . ?
C35 C23 C24 C19 -179.1(3) . . . . ?
C8 C7 C26 C5 85.9(4) . . . . ?
C12 C7 C26 C5 -90.3(4) . . . . ?
C8 C7 C26 C27 -147.2(3) . . . . ?
C12 C7 C26 C27 36.5(5) . . . . ?
C6 C5 C26 C7 90.9(4) . . . . ?
C4 C5 C26 C7 -86.1(4) . . . . ?
C6 C5 C26 C27 -36.2(5) . . . . ?
C4 C5 C26 C27 146.8(4) . . . . ?
C14 C13 C29 C11 86.8(4) . . . . ?
C18 C13 C29 C11 -91.9(4) . . . . ?
C14 C13 C29 C30 -145.9(4) . . . . ?
C18 C13 C29 C30 35.4(5) . . . . ?
C12 C11 C29 C13 92.3(4) . . . . ?
C10 C11 C29 C13 -86.6(4) . . . . ?
C12 C11 C29 C30 -35.7(5) . . . . ?
C10 C11 C29 C30 145.3(3) . . . . ?
C24 C19 C32 C17 -89.9(4) . . . . ?
C20 C19 C32 C17 87.6(4) . . . . ?
C24 C19 C32 C33 38.3(5) . . . . ?
C20 C19 C32 C33 -144.2(4) . . . . ?
C18 C17 C32 C19 89.4(4) . . . . ?
C16 C17 C32 C19 -86.9(4) . . . . ?
C18 C17 C32 C33 -38.7(5) . . . . ?
C16 C17 C32 C33 145.0(4) . . . . ?
C22 C23 C35 C1 -86.6(4) . . . . ?
C24 C23 C35 C1 92.2(4) . . . . ?
C22 C23 C35 C36 145.6(4) . . . . ?
C24 C23 C35 C36 -35.6(5) . . . . ?
C2 C1 C35 C23 86.1(4) . . . . ?
C6 C1 C35 C23 -92.2(4) . . . . ?
C2 C1 C35 C36 -146.5(4) . . . . ?
C6 C1 C35 C36 35.2(5) . . . . ?
C2 C3 C37 N1 -68.9(5) . . . . ?
C4 C3 C37 N1 116.4(4) . . . . ?
N1 C38 C39 N2 0.6(5) . . . . ?
C10 C9 C41 N3 64.3(5) . . . . ?
C8 C9 C41 N3 -121.0(4) . . . . ?
N3 C43 C44 N4 0.0(5) . . . . ?
C16 C15 C45 N5 114.8(5) . . . . ?
C14 C15 C45 N5 -70.3(5) . . . . ?
N5 C46 C47 N6 -0.3(6) . . . . ?
C22 C21 C49 N7 64.3(5) . . . . ?
C20 C21 C49 N7 -119.3(4) . . . . ?
N7 C50 C52 N8 0.7(5) . . . . ?
O10 C53 C54 C59 7.6(6) . . . . ?
O9 C53 C54 C59 -171.7(4) . . . . ?
O10 C53 C54 C55 -173.2(5) . . . . ?
O9 C53 C54 C55 7.5(6) . . . . ?
C59 C54 C55 C56 1.1(7) . . . . ?
C53 C54 C55 C56 -178.1(4) . . . . ?
C54 C55 C56 C57 -0.2(7) . . . . ?
C55 C56 C57 C58 -0.5(7) . . . . ?
C55 C56 C57 N9 175.7(4) . . . . ?
C56 C57 C58 C59 0.3(6) . . . . ?
N9 C57 C58 C59 -176.3(4) . . . . ?
C55 C54 C59 C58 -1.3(6) . . . . ?
C53 C54 C59 C58 177.9(4) . . . . ?
C57 C58 C59 C54 0.6(7) . . . . ?
C65 C60 C61 C62 1.6(7) . . . . ?
N10 C60 C61 C62 -176.7(4) . . . . ?
C60 C61 C62 C63 0.6(7) . . . . ?
C61 C62 C63 C64 -2.1(7) . . . . ?
C61 C62 C63 C66 176.7(4) . . . . ?
C62 C63 C64 C65 1.4(6) . . . . ?
C66 C63 C64 C65 -177.4(4) . . . . ?
C63 C64 C65 C60 0.8(6) . . . . ?
C61 C60 C65 C64 -2.3(7) . . . . ?
N10 C60 C65 C64 175.8(4) . . . . ?
C64 C63 C66 O12 -11.7(6) . . . . ?
C62 C63 C66 O12 169.6(4) . . . . ?
C64 C63 C66 O11 168.4(4) . . . . ?
C62 C63 C66 O11 -10.3(6) . . . . ?
N2 C40 N1 C38 1.0(5) . . . . ?
N2 C40 N1 C37 -177.1(4) . . . . ?
C39 C38 N1 C40 -0.9(5) . . . . ?
C39 C38 N1 C37 177.2(4) . . . . ?
C3 C37 N1 C40 -42.1(6) . . . . ?
C3 C37 N1 C38 140.2(4) . . . . ?
N1 C40 N2 C39 -0.6(5) . . . . ?
N1 C40 N2 Zn2 -157.9(3) . . . . ?
C38 C39 N2 C40 0.0(5) . . . . ?
C38 C39 N2 Zn2 157.6(3) . . . . ?
N4 C42 N3 C43 0.3(5) . . . . ?
N4 C42 N3 C41 178.1(4) . . . . ?
C44 C43 N3 C42 -0.2(5) . . . . ?
C44 C43 N3 C41 -178.0(4) . . . . ?
C9 C41 N3 C42 45.4(6) . . . . ?
C9 C41 N3 C43 -137.2(4) . . . . ?
N3 C42 N4 C44 -0.3(5) . . . . ?
N3 C42 N4 Zn1 165.4(3) . . . . ?
C43 C44 N4 C42 0.2(5) . . . . ?
C43 C44 N4 Zn1 -165.0(3) . . . . ?
N6 C48 N5 C46 0.2(5) . . . . ?
N6 C48 N5 C45 -178.2(4) . . . . ?
C47 C46 N5 C48 0.1(6) . . . . ?
C47 C46 N5 C45 178.5(4) . . . . ?
C15 C45 N5 C48 -37.5(7) . . . . ?
C15 C45 N5 C46 144.4(5) . . . . ?
N5 C48 N6 C47 -0.4(5) . . . . ?
N5 C48 N6 Zn1 -160.9(3) . . . . ?
C46 C47 N6 C48 0.4(6) . . . . ?
C46 C47 N6 Zn1 160.3(4) . . . . ?
N8 C51 N7 C50 0.1(5) . . . . ?
N8 C51 N7 C49 176.6(4) . . . . ?
C52 C50 N7 C51 -0.5(5) . . . . ?
C52 C50 N7 C49 -177.0(4) . . . . ?
C21 C49 N7 C51 44.4(6) . . . . ?
C21 C49 N7 C50 -139.8(4) . . . . ?
N7 C51 N8 C52 0.3(5) . . . . ?
N7 C51 N8 Zn2 168.1(3) . . . . ?
C50 C52 N8 C51 -0.6(5) . . . . ?
C50 C52 N8 Zn2 -168.1(3) . . . . ?
C56 C57 N9 N10 -2.6(6) . . . . ?
C58 C57 N9 N10 173.8(4) . . . . ?
C57 N9 N10 C60 -175.9(3) . . . . ?
C61 C60 N10 N9 179.4(4) . . . . ?
C65 C60 N10 N9 1.2(6) . . . . ?
O17 C73 N11 C72 -179.0(8) . . . . ?
O17 C73 N11 C71 8.8(12) . . . . ?
O16 C70 N12 C68 172.5(9) . . . . ?
O16 C70 N12 C69 -1.8(14) . . . . ?
O18 C76 N13 C74 178.2(11) . . . . ?
O18 C76 N13 C75 4(2) . . . . ?
C3 C4 O1 C25 -103.1(4) . . . . ?
C5 C4 O1 C25 81.2(4) . . . . ?
O2 C25 O1 C4 -92.2(4) . . . . ?
C9 C8 O2 C25 100.2(4) . . . . ?
C7 C8 O2 C25 -82.6(4) . . . . ?
O1 C25 O2 C8 93.5(4) . . . . ?
C9 C10 O3 C28 -105.9(4) . . . . ?
C11 C10 O3 C28 77.5(4) . . . . ?
O4 C28 O3 C10 -94.1(4) . . . . ?
C13 C14 O4 C28 -78.6(4) . . . . ?
C15 C14 O4 C28 104.2(4) . . . . ?
O3 C28 O4 C14 94.7(4) . . . . ?
C15 C16 O5 C31 -102.1(4) . . . . ?
C17 C16 O5 C31 80.4(5) . . . . ?
O6 C31 O5 C16 -94.9(4) . . . . ?
C21 C20 O6 C31 103.2(4) . . . . ?
C19 C20 O6 C31 -79.1(4) . . . . ?
O5 C31 O6 C20 94.9(4) . . . . ?
C21 C22 O7 C34 -104.5(4) . . . . ?
C23 C22 O7 C34 77.8(4) . . . . ?
O8 C34 O7 C22 -97.5(4) . . . . ?
C1 C2 O8 C34 -77.8(4) . . . . ?
C3 C2 O8 C34 104.7(4) . . . . ?
O7 C34 O8 C2 96.9(4) . . . . ?
O10 C53 O9 Zn2 5.0(6) . . . . ?
C54 C53 O9 Zn2 -175.7(3) . . . . ?
O12 C66 O11 Zn1 -3.7(6) . . . 2_566 ?
C63 C66 O11 Zn1 176.1(3) . . . 2_566 ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.074


####################################################################### 
# 
# 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_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 2127076'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_Compound-5          
; 
PROBLEM: A Solvent Accessible VOID(S) in Structure ........ ! Check 
RESPONSE: Indeed the crystal structure has void, the SQUEEZE routine 
was not used to exclude the associated electron denisty.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C130 H112 N20 O30 Zn4'
_chemical_formula_sum            'C130 H112 N20 O30 Zn4'
_chemical_formula_weight         2695.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9426(8)
_cell_length_b                   15.3658(7)
_cell_length_c                   28.7074(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.722(4)
_cell_angle_gamma                90
_cell_volume                     7029.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7637
_cell_measurement_theta_min      4.0760
_cell_measurement_theta_max      27.9140

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.750
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            33444
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16320
_reflns_number_gt                11417
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0758P)²+0.2999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16320
_refine_ls_number_parameters     835
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.39671(2) 0.05484(2) 0.15194(2) 0.03394(10) Uani 1 1 d . . . . .
Zn2 Zn 0.23597(2) 0.13014(2) 0.22700(2) 0.03360(10) Uani 1 1 d . . . . .
C1 C 0.66590(16) 0.30853(16) 0.25782(9) 0.0314(6) Uani 1 1 d . . . . .
C2 C 0.68362(16) 0.24587(16) 0.22462(9) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.72027(16) 0.16873(16) 0.23990(9) 0.0307(6) Uani 1 1 d . . . . .
C4 C 0.74439(16) 0.15520(16) 0.28602(9) 0.0309(6) Uani 1 1 d . . . . .
C5 C 0.72738(16) 0.22057(16) 0.31730(9) 0.0309(6) Uani 1 1 d . . . . .
H5 H 0.743047 0.212448 0.348465 0.037 Uiso 1 1 calc R U . . .
C6 C 0.68836(16) 0.29716(16) 0.30461(9) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.57950(18) 0.35155(17) 0.35649(9) 0.0343(6) Uani 1 1 d . . . . .
C8 C 0.51091(18) 0.38439(16) 0.33147(9) 0.0331(6) Uani 1 1 d . . . . .
C9 C 0.42871(18) 0.36966(17) 0.34484(10) 0.0365(6) Uani 1 1 d . . . . .
C10 C 0.41687(18) 0.31627(19) 0.38370(10) 0.0399(7) Uani 1 1 d . . . . .
C11 C 0.48367(19) 0.28384(19) 0.40979(9) 0.0389(6) Uani 1 1 d . . . . .
C12 C 0.56419(18) 0.30143(18) 0.39534(9) 0.0376(6) Uani 1 1 d . . . . .
H12 H 0.609573 0.278669 0.412415 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3812(2) 0.1025(2) 0.42056(9) 0.0445(7) Uani 1 1 d . . . . .
C14 C 0.3692(2) 0.0160(2) 0.40701(9) 0.0458(7) Uani 1 1 d . . . . .
C15 C 0.4389(2) -0.0379(2) 0.40640(9) 0.0416(7) Uani 1 1 d . . . . .
C16 C 0.5186(2) -0.0087(2) 0.42040(9) 0.0424(7) Uani 1 1 d . . . . .
C17 C 0.5264(2) 0.0760(2) 0.43477(9) 0.0434(7) Uani 1 1 d . . . . .
H17 H 0.579177 0.096325 0.444170 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4583(2) 0.1332(2) 0.43589(9) 0.0426(7) Uani 1 1 d . . . . .
C19 C 0.59423(18) -0.11458(17) 0.33391(10) 0.0372(6) Uani 1 1 d . . . . .
C20 C 0.62142(17) -0.11034(16) 0.28837(9) 0.0324(6) Uani 1 1 d . . . . .
C21 C 0.68058(17) -0.04687(16) 0.27840(9) 0.0321(6) Uani 1 1 d . . . . .
C22 C 0.71802(16) 0.00495(16) 0.31264(9) 0.0317(6) Uani 1 1 d . . . . .
C23 C 0.69063(18) -0.00408(17) 0.35774(9) 0.0357(6) Uani 1 1 d . . . . .
H23 H 0.714825 0.030304 0.381176 0.043 Uiso 1 1 calc R U . . .
C66 C 0.3030(2) 0.2166(2) 0.38438(11) 0.0524(8) Uani 1 1 d . . . . .
H66A H 0.244254 0.222049 0.375043 0.063 Uiso 1 1 calc R U . . .
H66B H 0.332699 0.194556 0.357836 0.063 Uiso 1 1 calc R U . . .
C24 C 0.62835(19) -0.06269(17) 0.36907(9) 0.0373(6) Uani 1 1 d . . . . .
C25 C 0.4683(2) 0.2265(2) 0.45195(9) 0.0485(8) Uani 1 1 d . . . . .
H25 H 0.414378 0.244415 0.464376 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5343(3) 0.2380(3) 0.49120(10) 0.0650(10) Uani 1 1 d . . . . .
H26A H 0.537663 0.298295 0.499818 0.097 Uiso 1 1 calc R U . . .
H26B H 0.518747 0.204113 0.517683 0.097 Uiso 1 1 calc R U . . .
H26C H 0.587840 0.218795 0.480766 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4507(2) -0.1446(2) 0.34677(11) 0.0478(8) Uani 1 1 d . . . . .
H27A H 0.412417 -0.188304 0.334171 0.057 Uiso 1 1 calc R U . . .
H27B H 0.444772 -0.092975 0.327478 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5940(2) -0.0691(2) 0.41821(10) 0.0476(8) Uani 1 1 d . . . . .
H28 H 0.573358 -0.128662 0.422091 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6602(3) -0.0535(3) 0.45619(11) 0.0648(10) Uani 1 1 d . . . . .
H29A H 0.705633 -0.093715 0.452631 0.097 Uiso 1 1 calc R U . . .
H29B H 0.680874 0.004972 0.453938 0.097 Uiso 1 1 calc R U . . .
H29C H 0.636027 -0.061866 0.486090 0.097 Uiso 1 1 calc R U . . .
C30 C 0.67389(18) 0.03467(17) 0.20748(9) 0.0364(6) Uani 1 1 d . . . . .
H30A H 0.623262 0.055263 0.221813 0.044 Uiso 1 1 calc R U . . .
H30B H 0.659188 0.017990 0.175685 0.044 Uiso 1 1 calc R U . . .
C31 C 0.78566(17) 0.06916(17) 0.29987(10) 0.0341(6) Uani 1 1 d . . . . .
H31 H 0.811656 0.046315 0.271889 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8555(2) 0.0785(2) 0.33681(12) 0.0511(8) Uani 1 1 d . . . . .
H32A H 0.895996 0.119952 0.326533 0.077 Uiso 1 1 calc R U . . .
H32B H 0.832260 0.098264 0.365415 0.077 Uiso 1 1 calc R U . . .
H32C H 0.882238 0.023176 0.341813 0.077 Uiso 1 1 calc R U . . .
C33 C 0.35667(19) 0.41438(18) 0.32056(11) 0.0428(7) Uani 1 1 d . . . . .
H33A H 0.326575 0.447895 0.343313 0.051 Uiso 1 1 calc R U . . .
H33B H 0.378582 0.454978 0.298084 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2824(2) -0.0203(2) 0.39779(11) 0.0528(8) Uani 1 1 d . . . . .
H34A H 0.286498 -0.083145 0.395440 0.063 Uiso 1 1 calc R U . . .
H34B H 0.248363 -0.007263 0.424345 0.063 Uiso 1 1 calc R U . . .
C35 C 0.59239(19) -0.17518(16) 0.25256(10) 0.0386(6) Uani 1 1 d . . . . .
H35A H 0.640984 -0.205411 0.241029 0.046 Uiso 1 1 calc R U . . .
H35B H 0.557321 -0.217962 0.267416 0.046 Uiso 1 1 calc R U . . .
C36 C 0.67001(19) 0.26369(19) 0.17355(9) 0.0396(7) Uani 1 1 d . . . . .
H36A H 0.652548 0.323779 0.169633 0.048 Uiso 1 1 calc R U . . .
H36B H 0.723049 0.256818 0.158271 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6172(2) 0.1665(3) 0.10906(10) 0.0567(9) Uani 1 1 d . . . . .
H37 H 0.664078 0.168614 0.090605 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5467(2) 0.1226(3) 0.10002(11) 0.0575(9) Uani 1 1 d . . . . .
H38 H 0.535792 0.089263 0.073495 0.069 Uiso 1 1 calc R U . . .
C39 C 0.53176(18) 0.18615(18) 0.16539(9) 0.0381(6) Uani 1 1 d . . . . .
H39 H 0.509815 0.205615 0.193176 0.046 Uiso 1 1 calc R U . . .
C40 C 0.49382(17) -0.06870(17) 0.21296(9) 0.0339(6) Uani 1 1 d . . . . .
H40 H 0.481205 -0.036805 0.239377 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4979(2) -0.1140(2) 0.14280(12) 0.0638(10) Uani 1 1 d . . . . .
H41 H 0.487819 -0.118742 0.110826 0.077 Uiso 1 1 calc R U . . .
C42 C 0.5477(2) -0.1662(2) 0.16828(11) 0.0575(9) Uani 1 1 d . . . . .
H42 H 0.578274 -0.213235 0.157563 0.069 Uiso 1 1 calc R U . . .
C43 C 0.1392(2) 0.0544(3) 0.30786(13) 0.0707(11) Uani 1 1 d . . . . .
H43 H 0.086533 0.068704 0.295350 0.085 Uiso 1 1 calc R U . . .
C44 C 0.2718(2) 0.0337(2) 0.31531(10) 0.0434(7) Uani 1 1 d . . . . .
H44 H 0.328652 0.030455 0.309100 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1549(2) 0.0248(3) 0.35139(13) 0.0776(13) Uani 1 1 d . . . . .
H45 H 0.115686 0.014636 0.374100 0.093 Uiso 1 1 calc R U . . .
C46 C 0.31365(19) 0.28657(18) 0.27086(10) 0.0408(7) Uani 1 1 d . . . . .
H46 H 0.367372 0.266187 0.265336 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1814(2) 0.2977(3) 0.27122(17) 0.0859(15) Uani 1 1 d . . . . .
H47 H 0.124495 0.286509 0.266220 0.103 Uiso 1 1 calc R U . . .
C48 C 0.2139(2) 0.3639(3) 0.29632(19) 0.0965(18) Uani 1 1 d . . . . .
H48 H 0.183745 0.407256 0.311006 0.116 Uiso 1 1 calc R U . . .
C49 C 0.07441(18) 0.13521(16) 0.18860(10) 0.0351(6) Uani 1 1 d . . . . .
C50 C 0.01070(18) 0.12041(15) 0.14967(9) 0.0319(6) Uani 1 1 d . . . . .
C51 C 0.03614(19) 0.1096(2) 0.10465(10) 0.0451(7) Uani 1 1 d . . . . .
H51 H 0.093135 0.113943 0.099035 0.054 Uiso 1 1 calc R U . . .
N10 N -0.01634(16) 0.09308(19) 0.06853(8) 0.0473(6) Uani 1 1 d . . . . .
C53 C -0.07307(18) 0.11663(17) 0.15806(9) 0.0357(6) Uani 1 1 d . . . . .
H53 H -0.092350 0.124815 0.187997 0.043 Uiso 1 1 calc R U . . .
C54 C -0.09828(17) 0.08904(18) 0.07734(9) 0.0348(6) Uani 1 1 d . . . . .
C55 C -0.15530(18) 0.06983(19) 0.03666(9) 0.0376(6) Uani 1 1 d . . . . .
C56 C -0.12554(19) 0.0469(2) -0.00598(9) 0.0473(8) Uani 1 1 d . . . . .
H56 H -0.068110 0.045379 -0.010738 0.057 Uiso 1 1 calc R U . . .
C57 C -0.18162(19) 0.0262(2) -0.04162(9) 0.0459(7) Uani 1 1 d . . . . .
H57 H -0.162388 0.011154 -0.070805 0.055 Uiso 1 1 calc R U . . .
C58 C -0.26606(19) 0.02788(19) -0.03384(9) 0.0384(6) Uani 1 1 d . . . . .
C59 C -0.2903(2) 0.0532(3) 0.00967(10) 0.0556(9) Uani 1 1 d . . . . .
H59 H -0.347466 0.055471 0.015154 0.067 Uiso 1 1 calc R U . . .
C60 C -0.3307(2) 0.0017(2) -0.07003(10) 0.0427(7) Uani 1 1 d . . . . .
O23 O 0.4802(2) 0.18183(19) 0.26772(9) 0.0874(10) Uani 1 1 d . . . . .
O22 O 0.4633(2) 0.05440(17) 0.29685(12) 0.0913(10) Uani 1 1 d . . . . .
C63 C 0.54016(18) 0.39209(19) 0.25087(10) 0.0393(6) Uani 1 1 d . . . . .
H63A H 0.513312 0.422955 0.224987 0.047 Uiso 1 1 calc R U . . .
H63B H 0.515807 0.334303 0.251951 0.047 Uiso 1 1 calc R U . . .
C64 C 0.66758(17) 0.36770(17) 0.33975(9) 0.0335(6) Uani 1 1 d . . . . .
H64 H 0.666468 0.423234 0.322961 0.040 Uiso 1 1 calc R U . . .
C65 C 0.7331(2) 0.37594(19) 0.37911(11) 0.0465(7) Uani 1 1 d . . . . .
H65A H 0.787186 0.386033 0.366284 0.070 Uiso 1 1 calc R U . . .
H65B H 0.718902 0.423805 0.398859 0.070 Uiso 1 1 calc R U . . .
H65C H 0.734644 0.323173 0.397020 0.070 Uiso 1 1 calc R U . . .
N1 N 0.29746(15) 0.35616(15) 0.29642(9) 0.0409(6) Uani 1 1 d . . . . .
N2 N 0.24487(16) 0.25016(16) 0.25440(9) 0.0448(6) Uani 1 1 d . . . . .
N3 N 0.60750(14) 0.20744(15) 0.15027(7) 0.0352(5) Uani 1 1 d . . . . .
N4 N 0.49237(15) 0.13393(16) 0.13571(8) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.54510(14) -0.13746(14) 0.21277(8) 0.0356(5) Uani 1 1 d . . . . .
N6 N 0.46374(15) -0.05229(16) 0.17097(8) 0.0393(5) Uani 1 1 d . . . . .
N7 N 0.23921(16) 0.01255(18) 0.35569(9) 0.0490(6) Uani 1 1 d . . . . .
N8 N 0.21303(16) 0.05998(17) 0.28494(9) 0.0459(6) Uani 1 1 d . . . . .
C52 C -0.12847(18) 0.10049(19) 0.12136(9) 0.0374(6) Uani 1 1 d . . . . .
H52 H -0.185790 0.097344 0.126260 0.045 Uiso 1 1 calc R U . . .
N9 N -0.23695(16) 0.0747(2) 0.04463(8) 0.0540(7) Uani 1 1 d . . . . .
O1 O 0.62717(12) 0.38443(11) 0.24260(6) 0.0364(4) Uani 1 1 d . . . . .
O2 O 0.73315(12) 0.10388(12) 0.20669(6) 0.0362(4) Uani 1 1 d . . . . .
O3 O 0.70377(12) -0.03932(11) 0.23197(6) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.53322(14) -0.17575(12) 0.34420(7) 0.0475(5) Uani 1 1 d . . . . .
O5 O 0.42741(14) -0.12382(13) 0.39267(7) 0.0499(5) Uani 1 1 d . . . . .
O6 O 0.31038(14) 0.15548(15) 0.42102(7) 0.0528(6) Uani 1 1 d . . . . .
O7 O 0.33474(13) 0.30007(14) 0.39601(7) 0.0500(5) Uani 1 1 d . . . . .
O8 O 0.52295(13) 0.43610(11) 0.29259(7) 0.0387(5) Uani 1 1 d . . . . .
O10 O 0.15129(13) 0.12373(13) 0.17780(7) 0.0427(5) Uani 1 1 d . . . . .
O11 O 0.05098(14) 0.15760(15) 0.22709(7) 0.0516(6) Uani 1 1 d . . . . .
O12 O -0.30434(13) -0.02287(14) -0.10885(6) 0.0443(5) Uani 1 1 d . . . . .
O13 O -0.40548(15) 0.0046(2) -0.06087(7) 0.0702(8) Uani 1 1 d . . . . .
C70 C 0.4944(2) 0.1256(2) 0.29631(10) 0.0427(7) Uani 1 1 d D . . . .
H70 H 0.5348(19) 0.133(2) 0.3243(9) 0.064 Uiso 1 1 d D U . . .
O9 O 0.34493(13) 0.09843(16) 0.20636(7) 0.0453(5) Uani 1 1 d . . . . .
H9 H 0.378(3) 0.108(3) 0.2237(13) 0.068 Uiso 1 1 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 O9 1.910(2) . ?
Zn1 O12 1.9572(18) 3 ?
Zn1 N4 2.016(2) . ?
Zn1 N6 2.028(2) . ?
Zn2 O9 1.915(2) . ?
Zn2 O10 1.9268(19) . ?
Zn2 N2 2.008(2) . ?
Zn2 N8 2.025(2) . ?
C1 O1 1.384(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.391(3) . ?
C2 C3 1.387(4) . ?
C2 C36 1.501(4) . ?
C3 C4 1.383(4) . ?
C3 O2 1.399(3) . ?
C4 C5 1.380(4) . ?
C4 C31 1.524(4) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9300 . ?
C6 C64 1.524(4) . ?
C7 C12 1.383(4) . ?
C7 C8 1.385(4) . ?
C7 C64 1.518(4) . ?
C8 O8 1.388(3) . ?
C8 C9 1.395(4) . ?
C9 C10 1.402(4) . ?
C9 C33 1.493(4) . ?
C10 C11 1.377(4) . ?
C10 O7 1.389(3) . ?
C11 C12 1.388(4) . ?
C11 C25 1.522(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.377(4) . ?
C13 O6 1.392(4) . ?
C13 C14 1.397(5) . ?
C14 C15 1.387(4) . ?
C14 C34 1.509(4) . ?
C15 O5 1.388(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.371(4) . ?
C16 C28 1.522(5) . ?
C17 C18 1.397(4) . ?
C17 H17 0.9300 . ?
C18 C25 1.514(4) . ?
C19 C24 1.385(4) . ?
C19 C20 1.391(4) . ?
C19 O4 1.391(3) . ?
C20 C21 1.392(4) . ?
C20 C35 1.495(4) . ?
C21 C22 1.386(4) . ?
C21 O3 1.399(3) . ?
C22 C23 1.386(4) . ?
C22 C31 1.515(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C66 O6 1.412(4) . ?
C66 O7 1.416(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C24 C28 1.532(4) . ?
C25 C26 1.528(4) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O4 1.405(4) . ?
C27 O5 1.416(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.513(4) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.412(3) . ?
C30 O2 1.423(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.521(4) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.460(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N7 1.463(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.469(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N3 1.465(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.329(4) . ?
C37 N3 1.353(4) . ?
C37 H37 0.9300 . ?
C38 N4 1.372(4) . ?
C38 H38 0.9300 . ?
C39 N4 1.316(3) . ?
C39 N3 1.336(3) . ?
C39 H39 0.9300 . ?
C40 N6 1.308(3) . ?
C40 N5 1.336(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.331(5) . ?
C41 N6 1.370(4) . ?
C41 H41 0.9300 . ?
C42 N5 1.353(4) . ?
C42 H42 0.9300 . ?
C43 C45 1.346(5) . ?
C43 N8 1.368(4) . ?
C43 H43 0.9300 . ?
C44 N8 1.324(4) . ?
C44 N7 1.325(4) . ?
C44 H44 0.9300 . ?
C45 N7 1.359(4) . ?
C45 H45 0.9300 . ?
C46 N2 1.307(4) . ?
C46 N1 1.327(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.341(5) . ?
C47 N2 1.350(4) . ?
C47 H47 0.9300 . ?
C48 N1 1.338(4) . ?
C48 H48 0.9300 . ?
C49 O11 1.226(3) . ?
C49 O10 1.286(3) . ?
C49 C50 1.505(4) . ?
C50 C53 1.365(4) . ?
C50 C51 1.376(4) . ?
C51 N10 1.337(4) . ?
C51 H51 0.9300 . ?
N10 C54 1.340(4) . ?
C53 C52 1.377(4) . ?
C53 H53 0.9300 . ?
C54 C52 1.377(4) . ?
C54 C55 1.488(4) . ?
C55 N9 1.330(4) . ?
C55 C56 1.372(4) . ?
C56 C57 1.376(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.371(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.375(4) . ?
C58 C60 1.496(4) . ?
C59 N9 1.337(4) . ?
C59 H59 0.9300 . ?
C60 O13 1.229(4) . ?
C60 O12 1.261(3) . ?
O23 C70 1.209(4) . ?
O22 C70 1.201(4) . ?
C63 O8 1.410(3) . ?
C63 O1 1.419(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.521(4) . ?
C64 H64 0.9800 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C52 H52 0.9300 . ?
C70 H70 1.021(18) . ?
O9 H9 0.73(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Zn1 O12 105.63(9) . 3 ?
O9 Zn1 N4 109.04(10) . . ?
O12 Zn1 N4 124.43(9) 3 . ?
O9 Zn1 N6 107.54(9) . . ?
O12 Zn1 N6 110.29(9) 3 . ?
N4 Zn1 N6 98.94(10) . . ?
O9 Zn2 O10 112.48(9) . . ?
O9 Zn2 N2 107.50(10) . . ?
O10 Zn2 N2 111.95(9) . . ?
O9 Zn2 N8 107.85(10) . . ?
O10 Zn2 N8 115.79(10) . . ?
N2 Zn2 N8 100.34(11) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C6 120.7(2) . . ?
C2 C1 C6 121.6(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C36 120.8(2) . . ?
C1 C2 C36 121.1(2) . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 O2 120.2(2) . . ?
C2 C3 O2 117.5(2) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C31 123.6(2) . . ?
C3 C4 C31 119.0(2) . . ?
C6 C5 C4 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C64 122.6(2) . . ?
C1 C6 C64 119.7(2) . . ?
C12 C7 C8 117.7(3) . . ?
C12 C7 C64 122.2(2) . . ?
C8 C7 C64 120.0(2) . . ?
C7 C8 O8 119.9(3) . . ?
C7 C8 C9 122.1(3) . . ?
O8 C8 C9 117.9(2) . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 C33 120.8(3) . . ?
C10 C9 C33 121.4(3) . . ?
C11 C10 O7 121.1(3) . . ?
C11 C10 C9 121.6(3) . . ?
O7 C10 C9 117.2(3) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C25 120.1(3) . . ?
C12 C11 C25 121.5(3) . . ?
C7 C12 C11 122.5(3) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C18 C13 O6 120.9(3) . . ?
C18 C13 C14 121.9(3) . . ?
O6 C13 C14 117.0(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C34 120.5(3) . . ?
C13 C14 C34 121.2(3) . . ?
C14 C15 O5 118.2(3) . . ?
C14 C15 C16 121.8(3) . . ?
O5 C15 C16 120.0(3) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C28 121.8(3) . . ?
C15 C16 C28 120.4(3) . . ?
C16 C17 C18 122.7(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C13 C18 C17 117.7(3) . . ?
C13 C18 C25 120.4(3) . . ?
C17 C18 C25 121.9(3) . . ?
C24 C19 C20 122.1(3) . . ?
C24 C19 O4 119.8(3) . . ?
C20 C19 O4 118.1(2) . . ?
C19 C20 C21 117.3(2) . . ?
C19 C20 C35 121.1(2) . . ?
C21 C20 C35 121.5(2) . . ?
C22 C21 C20 122.4(2) . . ?
C22 C21 O3 120.5(2) . . ?
C20 C21 O3 117.0(2) . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C31 122.5(2) . . ?
C21 C22 C31 119.8(2) . . ?
C22 C23 C24 122.2(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
O6 C66 O7 113.9(3) . . ?
O6 C66 H66A 108.8 . . ?
O7 C66 H66A 108.8 . . ?
O6 C66 H66B 108.8 . . ?
O7 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C19 C24 C23 118.1(3) . . ?
C19 C24 C28 119.4(3) . . ?
C23 C24 C28 122.4(3) . . ?
C18 C25 C11 108.9(2) . . ?
C18 C25 C26 113.4(3) . . ?
C11 C25 C26 113.3(3) . . ?
C18 C25 H25 106.9 . . ?
C11 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
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 . . ?
O4 C27 O5 113.4(3) . . ?
O4 C27 H27A 108.9 . . ?
O5 C27 H27A 108.9 . . ?
O4 C27 H27B 108.9 . . ?
O5 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C16 114.1(3) . . ?
C29 C28 C24 113.1(3) . . ?
C16 C28 C24 107.7(2) . . ?
C29 C28 H28 107.2 . . ?
C16 C28 H28 107.2 . . ?
C24 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O2 113.3(2) . . ?
O3 C30 H30A 108.9 . . ?
O2 C30 H30A 108.9 . . ?
O3 C30 H30B 108.9 . . ?
O2 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C22 C31 C32 113.8(2) . . ?
C22 C31 C4 108.9(2) . . ?
C32 C31 C4 113.7(2) . . ?
C22 C31 H31 106.7 . . ?
C32 C31 H31 106.7 . . ?
C4 C31 H31 106.7 . . ?
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 . . ?
N1 C33 C9 114.6(2) . . ?
N1 C33 H33A 108.6 . . ?
C9 C33 H33A 108.6 . . ?
N1 C33 H33B 108.6 . . ?
C9 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
N7 C34 C14 115.1(2) . . ?
N7 C34 H34A 108.5 . . ?
C14 C34 H34A 108.5 . . ?
N7 C34 H34B 108.5 . . ?
C14 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
N5 C35 C20 114.4(2) . . ?
N5 C35 H35A 108.7 . . ?
C20 C35 H35A 108.7 . . ?
N5 C35 H35B 108.7 . . ?
C20 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N3 C36 C2 114.5(2) . . ?
N3 C36 H36A 108.6 . . ?
C2 C36 H36A 108.6 . . ?
N3 C36 H36B 108.6 . . ?
C2 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 N3 106.8(3) . . ?
C38 C37 H37 126.6 . . ?
N3 C37 H37 126.6 . . ?
C37 C38 N4 109.8(3) . . ?
C37 C38 H38 125.1 . . ?
N4 C38 H38 125.1 . . ?
N4 C39 N3 110.9(2) . . ?
N4 C39 H39 124.5 . . ?
N3 C39 H39 124.5 . . ?
N6 C40 N5 110.9(2) . . ?
N6 C40 H40 124.6 . . ?
N5 C40 H40 124.6 . . ?
C42 C41 N6 109.5(3) . . ?
C42 C41 H41 125.3 . . ?
N6 C41 H41 125.3 . . ?
C41 C42 N5 106.7(3) . . ?
C41 C42 H42 126.6 . . ?
N5 C42 H42 126.6 . . ?
C45 C43 N8 109.2(3) . . ?
C45 C43 H43 125.4 . . ?
N8 C43 H43 125.4 . . ?
N8 C44 N7 111.2(3) . . ?
N8 C44 H44 124.4 . . ?
N7 C44 H44 124.4 . . ?
C43 C45 N7 106.7(3) . . ?
C43 C45 H45 126.7 . . ?
N7 C45 H45 126.7 . . ?
N2 C46 N1 111.7(3) . . ?
N2 C46 H46 124.1 . . ?
N1 C46 H46 124.1 . . ?
C48 C47 N2 108.7(3) . . ?
C48 C47 H47 125.6 . . ?
N2 C47 H47 125.6 . . ?
N1 C48 C47 107.6(3) . . ?
N1 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
O11 C49 O10 125.0(2) . . ?
O11 C49 C50 119.6(3) . . ?
O10 C49 C50 115.3(2) . . ?
C53 C50 C51 118.5(2) . . ?
C53 C50 C49 121.2(2) . . ?
C51 C50 C49 120.3(3) . . ?
N10 C51 C50 123.8(3) . . ?
N10 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
C51 N10 C54 117.0(2) . . ?
C50 C53 C52 118.8(2) . . ?
C50 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
N10 C54 C52 122.5(2) . . ?
N10 C54 C55 115.9(2) . . ?
C52 C54 C55 121.6(3) . . ?
N9 C55 C56 122.3(2) . . ?
N9 C55 C54 115.6(2) . . ?
C56 C55 C54 122.1(3) . . ?
C55 C56 C57 119.2(3) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 117.2(3) . . ?
C57 C58 C60 122.7(3) . . ?
C59 C58 C60 120.0(3) . . ?
N9 C59 C58 124.2(3) . . ?
N9 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
O13 C60 O12 123.4(3) . . ?
O13 C60 C58 119.6(3) . . ?
O12 C60 C58 117.0(3) . . ?
O8 C63 O1 113.5(2) . . ?
O8 C63 H63A 108.9 . . ?
O1 C63 H63A 108.9 . . ?
O8 C63 H63B 108.9 . . ?
O1 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C7 C64 C65 113.6(2) . . ?
C7 C64 C6 108.4(2) . . ?
C65 C64 C6 113.1(2) . . ?
C7 C64 H64 107.1 . . ?
C65 C64 H64 107.1 . . ?
C6 C64 H64 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C46 N1 C48 106.3(3) . . ?
C46 N1 C33 128.5(2) . . ?
C48 N1 C33 125.2(2) . . ?
C46 N2 C47 105.6(3) . . ?
C46 N2 Zn2 125.7(2) . . ?
C47 N2 Zn2 126.3(2) . . ?
C39 N3 C37 107.3(2) . . ?
C39 N3 C36 127.2(2) . . ?
C37 N3 C36 125.4(2) . . ?
C39 N4 C38 105.1(2) . . ?
C39 N4 Zn1 124.58(18) . . ?
C38 N4 Zn1 126.5(2) . . ?
C40 N5 C42 107.3(2) . . ?
C40 N5 C35 127.5(2) . . ?
C42 N5 C35 125.2(2) . . ?
C40 N6 C41 105.6(2) . . ?
C40 N6 Zn1 125.45(19) . . ?
C41 N6 Zn1 128.2(2) . . ?
C44 N7 C45 107.4(3) . . ?
C44 N7 C34 128.3(3) . . ?
C45 N7 C34 124.2(3) . . ?
C44 N8 C43 105.4(3) . . ?
C44 N8 Zn2 124.2(2) . . ?
C43 N8 Zn2 127.4(2) . . ?
C53 C52 C54 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C54 C52 H52 120.3 . . ?
C55 N9 C59 117.4(2) . . ?
C1 O1 C63 116.5(2) . . ?
C3 O2 C30 114.2(2) . . ?
C21 O3 C30 116.51(19) . . ?
C19 O4 C27 116.3(2) . . ?
C15 O5 C27 116.3(2) . . ?
C13 O6 C66 115.5(2) . . ?
C10 O7 C66 115.8(2) . . ?
C8 O8 C63 116.35(19) . . ?
C49 O10 Zn2 117.93(17) . . ?
C60 O12 Zn1 111.69(19) . 3 ?
O22 C70 O23 126.2(4) . . ?
O22 C70 H70 110.3(19) . . ?
O23 C70 H70 123.5(19) . . ?
Zn1 O9 Zn2 139.51(11) . . ?
Zn1 O9 H9 108(3) . . ?
Zn2 O9 H9 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.2(2) . . . . ?
C6 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C2 C36 6.6(4) . . . . ?
C6 C1 C2 C36 -171.5(2) . . . . ?
C1 C2 C3 C4 -4.4(4) . . . . ?
C36 C2 C3 C4 170.8(2) . . . . ?
C1 C2 C3 O2 176.1(2) . . . . ?
C36 C2 C3 O2 -8.7(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
O2 C3 C4 C5 -177.9(2) . . . . ?
C2 C3 C4 C31 -178.9(2) . . . . ?
O2 C3 C4 C31 0.5(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C31 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C64 178.1(2) . . . . ?
O1 C1 C6 C5 -179.4(2) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
O1 C1 C6 C64 2.0(4) . . . . ?
C2 C1 C6 C64 -180.0(2) . . . . ?
C12 C7 C8 O8 179.1(2) . . . . ?
C64 C7 C8 O8 -3.6(3) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C64 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C10 -3.1(4) . . . . ?
O8 C8 C9 C10 179.0(2) . . . . ?
C7 C8 C9 C33 172.7(2) . . . . ?
O8 C8 C9 C33 -5.2(3) . . . . ?
C8 C9 C10 C11 4.1(4) . . . . ?
C33 C9 C10 C11 -171.6(2) . . . . ?
C8 C9 C10 O7 -178.3(2) . . . . ?
C33 C9 C10 O7 5.9(4) . . . . ?
O7 C10 C11 C12 179.2(2) . . . . ?
C9 C10 C11 C12 -3.3(4) . . . . ?
O7 C10 C11 C25 2.2(4) . . . . ?
C9 C10 C11 C25 179.6(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C64 C7 C12 C11 -177.6(2) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C25 C11 C12 C7 178.4(3) . . . . ?
C18 C13 C14 C15 -4.2(4) . . . . ?
O6 C13 C14 C15 -179.9(2) . . . . ?
C18 C13 C14 C34 170.0(3) . . . . ?
O6 C13 C14 C34 -5.7(4) . . . . ?
C13 C14 C15 O5 -179.6(2) . . . . ?
C34 C14 C15 O5 6.2(4) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
C34 C14 C15 C16 -171.9(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
O5 C15 C16 C17 -178.4(2) . . . . ?
C14 C15 C16 C28 -178.6(2) . . . . ?
O5 C15 C16 C28 3.4(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C28 C16 C17 C18 178.3(2) . . . . ?
O6 C13 C18 C17 179.4(2) . . . . ?
C14 C13 C18 C17 4.0(4) . . . . ?
O6 C13 C18 C25 -2.3(4) . . . . ?
C14 C13 C18 C25 -177.8(2) . . . . ?
C16 C17 C18 C13 -1.8(4) . . . . ?
C16 C17 C18 C25 179.9(3) . . . . ?
C24 C19 C20 C21 -4.7(4) . . . . ?
O4 C19 C20 C21 178.0(2) . . . . ?
C24 C19 C20 C35 171.4(2) . . . . ?
O4 C19 C20 C35 -5.9(4) . . . . ?
C19 C20 C21 C22 6.3(4) . . . . ?
C35 C20 C21 C22 -169.7(2) . . . . ?
C19 C20 C21 O3 -176.1(2) . . . . ?
C35 C20 C21 O3 7.9(4) . . . . ?
C20 C21 C22 C23 -4.2(4) . . . . ?
O3 C21 C22 C23 178.3(2) . . . . ?
C20 C21 C22 C31 176.4(2) . . . . ?
O3 C21 C22 C31 -1.1(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C31 C22 C23 C24 179.6(2) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
O4 C19 C24 C23 178.3(2) . . . . ?
C20 C19 C24 C28 178.5(2) . . . . ?
O4 C19 C24 C28 -4.2(4) . . . . ?
C22 C23 C24 C19 1.3(4) . . . . ?
C22 C23 C24 C28 -176.2(3) . . . . ?
C13 C18 C25 C11 -86.0(3) . . . . ?
C17 C18 C25 C11 92.2(3) . . . . ?
C13 C18 C25 C26 146.8(3) . . . . ?
C17 C18 C25 C26 -35.0(4) . . . . ?
C10 C11 C25 C18 86.0(3) . . . . ?
C12 C11 C25 C18 -91.0(3) . . . . ?
C10 C11 C25 C26 -146.8(3) . . . . ?
C12 C11 C25 C26 36.2(4) . . . . ?
C17 C16 C28 C29 34.7(4) . . . . ?
C15 C16 C28 C29 -147.1(3) . . . . ?
C17 C16 C28 C24 -91.7(3) . . . . ?
C15 C16 C28 C24 86.5(3) . . . . ?
C19 C24 C28 C29 147.2(3) . . . . ?
C23 C24 C28 C29 -35.3(4) . . . . ?
C19 C24 C28 C16 -85.7(3) . . . . ?
C23 C24 C28 C16 91.7(3) . . . . ?
C23 C22 C31 C32 37.1(4) . . . . ?
C21 C22 C31 C32 -143.5(3) . . . . ?
C23 C22 C31 C4 -90.8(3) . . . . ?
C21 C22 C31 C4 88.6(3) . . . . ?
C5 C4 C31 C22 88.7(3) . . . . ?
C3 C4 C31 C22 -89.5(3) . . . . ?
C5 C4 C31 C32 -39.3(4) . . . . ?
C3 C4 C31 C32 142.5(3) . . . . ?
C8 C9 C33 N1 117.0(3) . . . . ?
C10 C9 C33 N1 -67.4(4) . . . . ?
C15 C14 C34 N7 -115.7(3) . . . . ?
C13 C14 C34 N7 70.3(4) . . . . ?
C19 C20 C35 N5 118.2(3) . . . . ?
C21 C20 C35 N5 -65.9(3) . . . . ?
C3 C2 C36 N3 67.6(3) . . . . ?
C1 C2 C36 N3 -117.3(3) . . . . ?
N3 C37 C38 N4 -1.1(4) . . . . ?
N6 C41 C42 N5 0.0(5) . . . . ?
N8 C43 C45 N7 0.5(5) . . . . ?
N2 C47 C48 N1 -1.9(6) . . . . ?
O11 C49 C50 C53 -11.4(4) . . . . ?
O10 C49 C50 C53 169.4(2) . . . . ?
O11 C49 C50 C51 169.2(3) . . . . ?
O10 C49 C50 C51 -10.0(4) . . . . ?
C53 C50 C51 N10 -1.9(4) . . . . ?
C49 C50 C51 N10 177.5(3) . . . . ?
C50 C51 N10 C54 1.5(5) . . . . ?
C51 C50 C53 C52 1.2(4) . . . . ?
C49 C50 C53 C52 -178.2(2) . . . . ?
C51 N10 C54 C52 -0.5(4) . . . . ?
C51 N10 C54 C55 -179.5(3) . . . . ?
N10 C54 C55 N9 -173.4(3) . . . . ?
C52 C54 C55 N9 7.6(4) . . . . ?
N10 C54 C55 C56 7.9(4) . . . . ?
C52 C54 C55 C56 -171.1(3) . . . . ?
N9 C55 C56 C57 -1.5(5) . . . . ?
C54 C55 C56 C57 177.1(3) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
C56 C57 C58 C59 1.9(5) . . . . ?
C56 C57 C58 C60 -176.7(3) . . . . ?
C57 C58 C59 N9 -1.0(5) . . . . ?
C60 C58 C59 N9 177.6(3) . . . . ?
C57 C58 C60 O13 179.9(3) . . . . ?
C59 C58 C60 O13 1.4(5) . . . . ?
C57 C58 C60 O12 0.3(5) . . . . ?
C59 C58 C60 O12 -178.3(3) . . . . ?
C12 C7 C64 C65 -35.4(3) . . . . ?
C8 C7 C64 C65 147.4(2) . . . . ?
C12 C7 C64 C6 91.2(3) . . . . ?
C8 C7 C64 C6 -86.0(3) . . . . ?
C5 C6 C64 C7 -91.6(3) . . . . ?
C1 C6 C64 C7 87.0(3) . . . . ?
C5 C6 C64 C65 35.3(4) . . . . ?
C1 C6 C64 C65 -146.2(3) . . . . ?
N2 C46 N1 C48 0.4(4) . . . . ?
N2 C46 N1 C33 -179.8(3) . . . . ?
C47 C48 N1 C46 1.0(5) . . . . ?
C47 C48 N1 C33 -178.9(4) . . . . ?
C9 C33 N1 C46 -41.6(4) . . . . ?
C9 C33 N1 C48 138.2(4) . . . . ?
N1 C46 N2 C47 -1.5(4) . . . . ?
N1 C46 N2 Zn2 -164.9(2) . . . . ?
C48 C47 N2 C46 2.1(5) . . . . ?
C48 C47 N2 Zn2 165.3(3) . . . . ?
N4 C39 N3 C37 -0.3(3) . . . . ?
N4 C39 N3 C36 -179.7(3) . . . . ?
C38 C37 N3 C39 0.9(4) . . . . ?
C38 C37 N3 C36 -179.7(3) . . . . ?
C2 C36 N3 C39 45.6(4) . . . . ?
C2 C36 N3 C37 -133.7(3) . . . . ?
N3 C39 N4 C38 -0.3(3) . . . . ?
N3 C39 N4 Zn1 158.9(2) . . . . ?
C37 C38 N4 C39 0.9(4) . . . . ?
C37 C38 N4 Zn1 -157.8(3) . . . . ?
N6 C40 N5 C42 0.0(3) . . . . ?
N6 C40 N5 C35 178.6(2) . . . . ?
C41 C42 N5 C40 0.0(4) . . . . ?
C41 C42 N5 C35 -178.7(3) . . . . ?
C20 C35 N5 C40 -33.2(4) . . . . ?
C20 C35 N5 C42 145.2(3) . . . . ?
N5 C40 N6 C41 0.0(3) . . . . ?
N5 C40 N6 Zn1 -170.88(18) . . . . ?
C42 C41 N6 C40 0.0(4) . . . . ?
C42 C41 N6 Zn1 170.5(3) . . . . ?
N8 C44 N7 C45 0.6(4) . . . . ?
N8 C44 N7 C34 179.1(3) . . . . ?
C43 C45 N7 C44 -0.7(5) . . . . ?
C43 C45 N7 C34 -179.2(4) . . . . ?
C14 C34 N7 C44 35.0(5) . . . . ?
C14 C34 N7 C45 -146.7(4) . . . . ?
N7 C44 N8 C43 -0.3(4) . . . . ?
N7 C44 N8 Zn2 161.4(2) . . . . ?
C45 C43 N8 C44 -0.1(5) . . . . ?
C45 C43 N8 Zn2 -161.1(3) . . . . ?
C50 C53 C52 C54 -0.3(4) . . . . ?
N10 C54 C52 C53 -0.1(4) . . . . ?
C55 C54 C52 C53 178.9(3) . . . . ?
C56 C55 N9 C59 2.4(5) . . . . ?
C54 C55 N9 C59 -176.4(3) . . . . ?
C58 C59 N9 C55 -1.1(6) . . . . ?
C2 C1 O1 C63 103.5(3) . . . . ?
C6 C1 O1 C63 -78.5(3) . . . . ?
O8 C63 O1 C1 93.8(3) . . . . ?
C4 C3 O2 C30 77.7(3) . . . . ?
C2 C3 O2 C30 -102.9(3) . . . . ?
O3 C30 O2 C3 -98.7(3) . . . . ?
C22 C21 O3 C30 -74.6(3) . . . . ?
C20 C21 O3 C30 107.8(3) . . . . ?
O2 C30 O3 C21 96.7(3) . . . . ?
C24 C19 O4 C27 82.1(3) . . . . ?
C20 C19 O4 C27 -100.5(3) . . . . ?
O5 C27 O4 C19 -95.1(3) . . . . ?
C14 C15 O5 C27 102.4(3) . . . . ?
C16 C15 O5 C27 -79.5(3) . . . . ?
O4 C27 O5 C15 93.3(3) . . . . ?
C18 C13 O6 C66 78.3(3) . . . . ?
C14 C13 O6 C66 -106.0(3) . . . . ?
O7 C66 O6 C13 -95.1(3) . . . . ?
C11 C10 O7 C66 -78.0(3) . . . . ?
C9 C10 O7 C66 104.4(3) . . . . ?
O6 C66 O7 C10 95.1(3) . . . . ?
C7 C8 O8 C63 80.6(3) . . . . ?
C9 C8 O8 C63 -101.4(3) . . . . ?
O1 C63 O8 C8 -94.9(3) . . . . ?
O11 C49 O10 Zn2 6.8(4) . . . . ?
C50 C49 O10 Zn2 -174.02(16) . . . . ?
O13 C60 O12 Zn1 0.2(4) . . . 3 ?
C58 C60 O12 Zn1 179.9(2) . . . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C27 H27B O22 0.97 2.45 3.385(4) 161.7 . yes
C35 H35B O11 0.97 2.58 3.500(4) 157.4 2_545 yes
C37 H37 N9 0.93 2.54 3.328(4) 143.1 1_655 yes
C38 H38 O13 0.93 2.55 3.162(4) 124.1 3 yes
C39 H39 O23 0.93 2.24 3.075(4) 149.8 . yes
C40 H40 O22 0.93 2.19 3.112(4) 171.1 . yes
C41 H41 O13 0.93 2.60 3.212(4) 124.2 3 yes
C43 H43 O11 0.93 2.44 3.111(4) 128.9 . yes
C44 H44 O22 0.93 2.22 3.130(4) 167.3 . yes
C46 H46 O23 0.93 2.22 3.108(4) 160.4 . yes
C47 H47 O11 0.93 2.55 3.226(4) 130.3 . yes
C48 H48 N6 0.93 2.50 3.274(5) 140.7 2 yes
C63 H63B O23 0.97 2.46 3.408(4) 167.0 . yes
O9 H9 O23 0.73(4) 2.32(4) 3.027(4) 162(4) . yes
O9 H9 O22 0.73(4) 2.60(4) 3.236(4) 147(4) . yes
C27 H27B O22 0.97 2.45 3.385(4) 161.7 . yes
C35 H35B O11 0.97 2.58 3.500(4) 157.4 2_545 yes
C37 H37 N9 0.93 2.54 3.328(4) 143.1 1_655 yes
C38 H38 O13 0.93 2.55 3.162(4) 124.1 3 yes
C39 H39 O23 0.93 2.24 3.075(4) 149.8 . yes
C40 H40 O22 0.93 2.19 3.112(4) 171.1 . yes
C41 H41 O13 0.93 2.60 3.212(4) 124.2 3 yes
C43 H43 O11 0.93 2.44 3.111(4) 128.9 . yes
C44 H44 O22 0.93 2.22 3.130(4) 167.3 . yes
C46 H46 O23 0.93 2.22 3.108(4) 160.4 . yes
C47 H47 O11 0.93 2.55 3.226(4) 130.3 . yes
C48 H48 N6 0.93 2.50 3.274(5) 140.7 2 yes
C63 H63B O23 0.97 2.46 3.408(4) 167.0 . yes
O9 H9 O23 0.73(4) 2.32(4) 3.027(4) 162(4) . yes
O9 H9 O22 0.73(4) 2.60(4) 3.236(4) 147(4) . yes

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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_Compound-8
_database_code_depnum_ccdc_archive 'CCDC 2127079'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C146 H124 N16 O30 Zn4,5DMF,4H2O'
_chemical_formula_sum            'C161 H167 N21 O39 Zn4'
_chemical_formula_weight         3281.63

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'

_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                   12.6324(5)
_cell_length_b                   13.1859(5)
_cell_length_c                   25.2091(10)
_cell_angle_alpha                89.431(3)
_cell_angle_beta                 79.959(4)
_cell_angle_gamma                68.233(4)
_cell_volume                     3833.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6123
_cell_measurement_theta_min      3.1266
_cell_measurement_theta_max      29.1248

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            23396
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             13430
_reflns_number_gt                9469
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13430
_refine_ls_number_parameters     889
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.991
_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 -0.06214(3) 0.01798(3) 0.31095(2) 0.03877(10) Uani 1 1 d . . . . .
Zn2 Zn 0.83484(3) -1.12104(3) 0.72107(2) 0.04152(11) Uani 1 1 d . . . . .
C1 C 0.0132(3) 0.2737(2) 0.04648(10) 0.0382(7) Uani 1 1 d . . . . .
C2 C -0.0945(3) 0.3521(2) 0.04236(10) 0.0370(7) Uani 1 1 d . . . . .
C3 C -0.1219(3) 0.4573(2) 0.06383(10) 0.0378(7) Uani 1 1 d . . . . .
H3 H -0.193604 0.510710 0.061508 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0460(3) 0.4857(2) 0.08862(10) 0.0371(7) Uani 1 1 d . . . . .
C5 C 0.0603(3) 0.4049(2) 0.09174(10) 0.0389(7) Uani 1 1 d . . . . .
C6 C 0.0935(3) 0.2988(2) 0.06967(10) 0.0393(7) Uani 1 1 d . . . . .
C7 C -0.1307(3) 0.6057(2) 0.17231(11) 0.0382(7) Uani 1 1 d . . . . .
C8 C -0.2499(3) 0.63826(19) 0.19014(11) 0.0370(7) Uani 1 1 d . . . . .
H8 H -0.298512 0.657675 0.164896 0.044 Uiso 1 1 calc R U . . .
C9 C -0.2985(3) 0.6428(2) 0.24440(11) 0.0380(7) Uani 1 1 d . . . . .
C10 C -0.2243(3) 0.6135(2) 0.28138(11) 0.0389(7) Uani 1 1 d . . . . .
C11 C -0.4465(3) 0.5091(2) 0.30872(11) 0.0433(7) Uani 1 1 d . . . . .
C12 C -0.4545(2) 0.5717(2) 0.26328(11) 0.0403(7) Uani 1 1 d . . . . .
C13 C -0.4820(2) 0.5320(2) 0.21888(11) 0.0384(7) Uani 1 1 d . . . . .
H13 H -0.488056 0.572684 0.188413 0.046 Uiso 1 1 calc R U . . .
C14 C -0.5009(2) 0.4346(2) 0.21750(11) 0.0386(7) Uani 1 1 d . . . . .
C15 C -0.4918(2) 0.3767(2) 0.26417(12) 0.0407(7) Uani 1 1 d . . . . .
C16 C -0.4686(2) 0.4133(2) 0.31036(12) 0.0426(7) Uani 1 1 d . . . . .
C17 C -0.3681(2) 0.2037(2) 0.14544(11) 0.0350(6) Uani 1 1 d . . . . .
C18 C -0.4143(2) 0.3134(2) 0.13468(11) 0.0375(7) Uani 1 1 d . . . . .
C19 C -0.3526(2) 0.3491(2) 0.09244(11) 0.0380(7) Uani 1 1 d . . . . .
H19 H -0.382107 0.422363 0.084644 0.046 Uiso 1 1 calc R U . . .
C20 C -0.2492(3) 0.2804(2) 0.06151(10) 0.0363(7) Uani 1 1 d . . . . .
C21 C -0.0781(3) 0.6005(2) 0.11286(11) 0.0430(7) Uani 1 1 d . . . . .
H21 H -0.005366 0.612043 0.111245 0.052 Uiso 1 1 calc R U . . .
C22 C -0.2660(3) 0.1304(2) 0.11479(11) 0.0373(7) Uani 1 1 d . . . . .
C23 C 0.0011(3) 0.0972(2) 0.05522(12) 0.0467(8) Uani 1 1 d . . . . .
H23A H 0.058199 0.023085 0.049362 0.056 Uiso 1 1 calc R U . . .
H23B H -0.011448 0.118889 0.093172 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1801(3) 0.3214(2) 0.01710(11) 0.0410(7) Uani 1 1 d . . . . .
H24 H -0.134650 0.259425 -0.008954 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2552(3) 0.4130(3) -0.01402(12) 0.0547(9) Uani 1 1 d . . . . .
H25A H -0.206013 0.434763 -0.041305 0.082 Uiso 1 1 calc R U . . .
H25B H -0.303722 0.386726 -0.030684 0.082 Uiso 1 1 calc R U . . .
H25C H -0.302816 0.474557 0.010509 0.082 Uiso 1 1 calc R U . . .
C26 C -0.1528(3) 0.6898(2) 0.08152(12) 0.0590(9) Uani 1 1 d . . . . .
H26A H -0.169993 0.760033 0.098850 0.088 Uiso 1 1 calc R U . . .
H26B H -0.111750 0.686241 0.045326 0.088 Uiso 1 1 calc R U . . .
H26C H -0.223823 0.679433 0.080626 0.088 Uiso 1 1 calc R U . . .
C27 C -0.2987(3) 0.5232(2) 0.35190(12) 0.0508(8) Uani 1 1 d . . . . .
H27A H -0.279372 0.503662 0.387164 0.061 Uiso 1 1 calc R U . . .
H27B H -0.252987 0.461158 0.326613 0.061 Uiso 1 1 calc R U . . .
C28 C -0.4290(3) 0.6752(2) 0.26361(12) 0.0434(7) Uani 1 1 d . . . . .
H28 H -0.446651 0.702980 0.301316 0.052 Uiso 1 1 calc R U . . .
C29 C -0.5029(3) 0.7662(2) 0.23259(14) 0.0588(9) Uani 1 1 d . . . . .
H29A H -0.481940 0.828869 0.234570 0.088 Uiso 1 1 calc R U . . .
H29B H -0.489778 0.741170 0.195520 0.088 Uiso 1 1 calc R U . . .
H29C H -0.583324 0.785986 0.248163 0.088 Uiso 1 1 calc R U . . .
C30 C -0.4190(3) 0.1842(2) 0.24013(12) 0.0457(8) Uani 1 1 d . . . . .
H30A H -0.346219 0.193318 0.240015 0.055 Uiso 1 1 calc R U . . .
H30B H -0.418042 0.121672 0.260962 0.055 Uiso 1 1 calc R U . . .
C31 C -0.5274(2) 0.3901(2) 0.16847(12) 0.0413(7) Uani 1 1 d . . . . .
H31 H -0.572463 0.345466 0.181693 0.050 Uiso 1 1 calc R U . . .
C32 C -0.6019(3) 0.4793(3) 0.13598(14) 0.0555(8) Uani 1 1 d . . . . .
H32A H -0.615416 0.445668 0.105577 0.083 Uiso 1 1 calc R U . . .
H32B H -0.674735 0.520927 0.158585 0.083 Uiso 1 1 calc R U . . .
H32C H -0.562012 0.526864 0.123518 0.083 Uiso 1 1 calc R U . . .
C33 C -0.4784(3) 0.3577(2) 0.36268(12) 0.0540(9) Uani 1 1 d . . . . .
H33A H -0.478261 0.405177 0.391768 0.065 Uiso 1 1 calc R U . . .
H33B H -0.552541 0.349105 0.369523 0.065 Uiso 1 1 calc R U . . .
C34 C -0.4004(3) 0.1673(3) 0.39363(13) 0.0603(10) Uani 1 1 d . . . . .
H34 H -0.468792 0.167698 0.414731 0.072 Uiso 1 1 calc R U . . .
C35 C -0.2753(3) 0.2162(2) 0.34081(11) 0.0424(7) Uani 1 1 d . . . . .
H35 H -0.242480 0.257857 0.318785 0.051 Uiso 1 1 calc R U . . .
C36 C -0.2969(3) 0.0852(3) 0.38640(13) 0.0614(10) Uani 1 1 d . . . . .
H36 H -0.281249 0.017908 0.401740 0.074 Uiso 1 1 calc R U . . .
C37 C -0.1310(2) 0.0129(2) 0.20275(12) 0.0405(7) Uani 1 1 d . . . . .
H37 H -0.097883 0.062767 0.189985 0.049 Uiso 1 1 calc R U . . .
C38 C -0.2276(3) -0.0946(2) 0.20786(13) 0.0522(8) Uani 1 1 d . . . . .
H38 H -0.272667 -0.132420 0.199937 0.063 Uiso 1 1 calc R U . . .
C39 C -0.1806(3) -0.1014(2) 0.25205(13) 0.0492(8) Uani 1 1 d . . . . .
H39 H -0.188130 -0.145357 0.280408 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3506(3) 0.1638(3) 0.13329(13) 0.0551(9) Uani 1 1 d . . . . .
H40 H 0.413423 0.175149 0.112668 0.066 Uiso 1 1 calc R U . . .
C41 C 0.1812(3) 0.1565(2) 0.16021(12) 0.0451(7) Uani 1 1 d . . . . .
H41 H 0.105529 0.161761 0.160772 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3453(3) 0.1271(3) 0.18331(13) 0.0546(8) Uani 1 1 d . . . . .
H42 H 0.404882 0.107372 0.203049 0.066 Uiso 1 1 calc R U . . .
C43 C -0.2259(3) 0.0091(2) 0.12292(12) 0.0471(8) Uani 1 1 d . . . . .
H43A H -0.286684 -0.016024 0.117750 0.057 Uiso 1 1 calc R U . . .
H43B H -0.158392 -0.028867 0.095474 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2155(3) 0.2178(3) 0.06632(12) 0.0535(8) Uani 1 1 d . . . . .
H44A H 0.225984 0.154353 0.043805 0.064 Uiso 1 1 calc R U . . .
H44B H 0.268648 0.250608 0.048763 0.064 Uiso 1 1 calc R U . . .
C45 C -0.0103(3) -0.1665(2) 0.36770(12) 0.0444(7) Uani 1 1 d . U . . .
C46 C 0.0663(3) -0.2648(2) 0.39202(10) 0.0368(7) Uani 1 1 d . . . . .
C47 C 0.1850(3) -0.2935(2) 0.38557(11) 0.0418(7) Uani 1 1 d . . . . .
H47 H 0.219885 -0.251218 0.365227 0.050 Uiso 1 1 calc R U . . .
C48 C 0.0167(3) -0.3299(2) 0.42199(11) 0.0418(7) Uani 1 1 d . . . . .
H48 H -0.062819 -0.312493 0.426432 0.050 Uiso 1 1 calc R U . . .
C49 C 0.2523(3) -0.3838(2) 0.40889(11) 0.0419(7) Uani 1 1 d . . . . .
H49 H 0.331973 -0.401823 0.403798 0.050 Uiso 1 1 calc R U . . .
C50 C 0.0843(3) -0.4200(2) 0.44519(11) 0.0424(7) Uani 1 1 d . . . . .
H50 H 0.049222 -0.462848 0.464923 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2033(2) -0.4490(2) 0.44004(10) 0.0357(7) Uani 1 1 d . . . . .
C52 C 0.2736(2) -0.5416(2) 0.46825(10) 0.0373(7) Uani 1 1 d . . . . .
C53 C 0.3623(3) -0.5349(2) 0.49132(11) 0.0390(7) Uani 1 1 d . . . . .
H53 H 0.380057 -0.472417 0.487410 0.047 Uiso 1 1 calc R U . . .
C54 C 0.2509(3) -0.6373(2) 0.47505(13) 0.0512(8) Uani 1 1 d . . . . .
H54 H 0.192966 -0.645473 0.459326 0.061 Uiso 1 1 calc R U . . .
C55 C 0.4255(2) -0.6182(2) 0.52003(11) 0.0405(7) Uani 1 1 d . . . . .
H55 H 0.485595 -0.611291 0.534421 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3126(3) -0.7202(2) 0.50464(13) 0.0511(8) Uani 1 1 d . . . . .
H56 H 0.294431 -0.782303 0.509018 0.061 Uiso 1 1 calc R U . . .
C57 C 0.4012(2) -0.7122(2) 0.52789(11) 0.0381(7) Uani 1 1 d . . . . .
C58 C 0.4656(2) -0.7959(2) 0.56282(11) 0.0401(7) Uani 1 1 d . . . . .
C59 C 0.5815(3) -0.8172(3) 0.56345(12) 0.0514(8) Uani 1 1 d . . . . .
H59 H 0.620728 -0.783157 0.539541 0.062 Uiso 1 1 calc R U . . .
C60 C 0.4101(3) -0.8490(2) 0.59860(12) 0.0444(7) Uani 1 1 d . . . . .
H60 H 0.332374 -0.836234 0.599077 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6397(3) -0.8875(2) 0.59866(12) 0.0498(8) Uani 1 1 d . . . . .
H61 H 0.717450 -0.900383 0.598189 0.060 Uiso 1 1 calc R U . . .
C62 C 0.5840(3) -0.9388(2) 0.63457(11) 0.0402(7) Uani 1 1 d . . . . .
C63 C 0.4689(3) -0.9205(2) 0.63346(12) 0.0456(8) Uani 1 1 d . . . . .
H63 H 0.430934 -0.956882 0.656491 0.055 Uiso 1 1 calc R U . . .
C75 C 0.6448(3) -1.0133(2) 0.67445(13) 0.0474(8) Uani 1 1 d . . . . .
C78 C -0.0606(3) 0.5777(2) 0.21101(12) 0.0392(7) Uani 1 1 d . . . . .
C79 C -0.0295(3) 0.5672(2) 0.30775(12) 0.0494(8) Uani 1 1 d . . . . .
H79A H 0.010053 0.618112 0.302427 0.059 Uiso 1 1 calc R U . . .
H79B H -0.078350 0.584878 0.343247 0.059 Uiso 1 1 calc R U . . .
C80 C -0.1053(3) 0.5836(2) 0.26610(11) 0.0398(7) Uani 1 1 d . . . . .
C81 C 0.1690(3) 0.4290(3) 0.31323(14) 0.0578(9) Uani 1 1 d . . . . .
H81 H 0.204623 0.477385 0.318744 0.069 Uiso 1 1 calc R U . . .
C82 C 0.0415(3) 0.3627(2) 0.29968(11) 0.0438(7) Uani 1 1 d . . . . .
H82 H -0.027723 0.358610 0.294232 0.053 Uiso 1 1 calc R U . . .
C85 C 0.2176(3) 0.3197(3) 0.31047(13) 0.0554(9) Uani 1 1 d . . . . .
H85 H 0.293704 0.278832 0.313881 0.066 Uiso 1 1 calc R U . . .
C86 C 0.1182(3) 0.4355(2) 0.17320(11) 0.0456(8) Uani 1 1 d . . . . .
H86A H 0.072118 0.392611 0.186140 0.055 Uiso 1 1 calc R U . . .
H86B H 0.191329 0.404058 0.185784 0.055 Uiso 1 1 calc R U . . .
C90 C -0.2062(2) 0.1703(2) 0.07362(10) 0.0359(7) Uani 1 1 d . . . . .
N1 N -0.1962(2) -0.02101(17) 0.17649(9) 0.0391(6) Uani 1 1 d . . . . .
N2 N -0.1197(2) -0.03371(18) 0.24924(9) 0.0414(6) Uani 1 1 d . . . . .
N3 N -0.3868(2) 0.25053(19) 0.36414(9) 0.0434(6) Uani 1 1 d . . . . .
N4 N -0.2176(2) 0.11537(18) 0.35300(9) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.2463(2) 0.18147(19) 0.11843(9) 0.0424(6) Uani 1 1 d . . . . .
N6 N 0.2372(2) 0.12354(19) 0.20047(10) 0.0442(6) Uani 1 1 d . . . . .
N9 N 0.0573(2) 0.45611(19) 0.30644(9) 0.0427(6) Uani 1 1 d . . . . .
N10 N 0.1369(2) 0.2771(2) 0.30174(9) 0.0444(6) Uani 1 1 d . . . . .
O1 O -0.41864(18) 0.54447(16) 0.35422(8) 0.0505(5) Uani 1 1 d . . . . .
O2 O -0.26843(18) 0.61364(16) 0.33594(7) 0.0499(5) Uani 1 1 d . . . . .
O3 O 0.04607(17) 0.16742(15) 0.02422(7) 0.0458(5) Uani 1 1 d . . . . .
O4 O -0.10435(18) 0.09837(15) 0.04264(7) 0.0457(5) Uani 1 1 d . . . . .
O5 O -0.42652(16) 0.16168(15) 0.18632(8) 0.0437(5) Uani 1 1 d . . . . .
O6 O -0.51144(17) 0.27902(16) 0.26597(8) 0.0495(5) Uani 1 1 d . . . . .
O7 O -0.1114(2) -0.15465(18) 0.36708(10) 0.0681(7) Uani 1 1 d . . . . .
O8 O 0.03669(18) -0.10023(15) 0.34751(8) 0.0513(5) Uani 1 1 d . U . . .
O9 O 0.5983(2) -1.06654(19) 0.70247(10) 0.0673(7) Uani 1 1 d . . . . .
O10 O 0.74677(18) -1.01521(17) 0.67632(9) 0.0557(6) Uani 1 1 d . . . . .
O12 O -0.1516(2) 0.3206(2) 0.25130(10) 0.0830(8) Uani 1 1 d . . . . .
O14 O 0.14060(17) 0.42791(16) 0.11573(7) 0.0461(5) Uani 1 1 d . . . . .
O15 O 0.05933(17) 0.54423(15) 0.19568(8) 0.0449(5) Uani 1 1 d . . . . .
O16 O -0.0882(2) 0.2300(2) 0.17458(12) 0.0871(9) Uani 1 1 d . . . . .
O11 O 0.01885(18) 0.10742(17) 0.27963(9) 0.0521(6) Uani 1 1 d D . . . .
H11 H -0.023(3) 0.154(2) 0.2609(13) 0.078 Uiso 1 1 d D U . . .
C64 C -0.1480(3) 0.3090(3) 0.20364(13) 0.0412(7) Uani 1 1 d . . . . .
H64 H -0.197(3) 0.363(3) 0.1866(12) 0.062 Uiso 1 1 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 O11 1.9120(18) . ?
Zn1 O8 1.9408(19) . ?
Zn1 N4 2.015(2) . ?
Zn1 N2 2.048(2) . ?
Zn2 O11 1.919(2) 2_646 ?
Zn2 O10 1.927(2) . ?
Zn2 N10 2.024(2) 2_646 ?
Zn2 N6 2.033(2) 2_646 ?
C1 C2 1.391(4) . ?
C1 C6 1.393(4) . ?
C1 O3 1.398(3) . ?
C2 C3 1.390(4) . ?
C2 C24 1.519(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C21 1.518(4) . ?
C5 O14 1.390(3) . ?
C5 C6 1.394(4) . ?
C6 C44 1.503(4) . ?
C7 C78 1.387(4) . ?
C7 C8 1.393(4) . ?
C7 C21 1.521(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 C28 1.529(4) . ?
C10 C80 1.387(4) . ?
C10 O2 1.391(3) . ?
C11 O1 1.389(3) . ?
C11 C16 1.389(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.389(4) . ?
C12 C28 1.514(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(4) . ?
C14 C31 1.513(4) . ?
C15 C16 1.382(4) . ?
C15 O6 1.398(3) . ?
C16 C33 1.512(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.393(4) . ?
C17 O5 1.393(3) . ?
C18 C19 1.392(4) . ?
C18 C31 1.520(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C90 1.399(4) . ?
C20 C24 1.519(4) . ?
C21 C26 1.523(4) . ?
C21 H21 0.9800 . ?
C22 C90 1.391(4) . ?
C22 C43 1.512(4) . ?
C23 O4 1.417(4) . ?
C23 O3 1.418(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.537(4) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O2 1.416(3) . ?
C27 O1 1.426(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.526(4) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O5 1.418(3) . ?
C30 O6 1.421(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.539(4) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N3 1.462(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C36 1.337(4) . ?
C34 N3 1.366(3) . ?
C34 H34 0.9300 . ?
C35 N4 1.321(3) . ?
C35 N3 1.333(3) . ?
C35 H35 0.9300 . ?
C36 N4 1.366(3) . ?
C36 H36 0.9300 . ?
C37 N2 1.323(3) . ?
C37 N1 1.335(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.338(4) . ?
C38 N1 1.373(3) . ?
C38 H38 0.9300 . ?
C39 N2 1.373(3) . ?
C39 H39 0.9300 . ?
C40 C42 1.346(4) . ?
C40 N5 1.369(4) . ?
C40 H40 0.9300 . ?
C41 N6 1.316(4) . ?
C41 N5 1.336(3) . ?
C41 H41 0.9300 . ?
C42 N6 1.377(4) . ?
C42 H42 0.9300 . ?
C43 N1 1.476(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N5 1.461(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O7 1.231(4) . ?
C45 O8 1.282(3) . ?
C45 C46 1.501(4) . ?
C46 C47 1.384(4) . ?
C46 C48 1.386(3) . ?
C47 C49 1.377(4) . ?
C47 H47 0.9300 . ?
C48 C50 1.375(4) . ?
C48 H48 0.9300 . ?
C49 C51 1.397(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.478(4) . ?
C52 C53 1.380(4) . ?
C52 C54 1.397(4) . ?
C53 C55 1.380(4) . ?
C53 H53 0.9300 . ?
C54 C56 1.383(4) . ?
C54 H54 0.9300 . ?
C55 C57 1.387(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.387(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.489(4) . ?
C58 C59 1.387(4) . ?
C58 C60 1.389(4) . ?
C59 C61 1.376(4) . ?
C59 H59 0.9300 . ?
C60 C63 1.380(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.388(4) . ?
C62 C75 1.501(4) . ?
C63 H63 0.9300 . ?
C75 O9 1.220(3) . ?
C75 O10 1.289(4) . ?
C78 O15 1.394(3) . ?
C78 C80 1.396(4) . ?
C79 N9 1.466(4) . ?
C79 C80 1.503(4) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C81 C85 1.339(4) . ?
C81 N9 1.362(4) . ?
C81 H81 0.9300 . ?
C82 N10 1.319(4) . ?
C82 N9 1.335(3) . ?
C82 H82 0.9300 . ?
C85 N10 1.382(3) . ?
C85 H85 0.9300 . ?
C86 O15 1.417(3) . ?
C86 O14 1.424(3) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C90 O4 1.387(3) . ?
O12 C64 1.203(4) . ?
O16 C64 1.196(4) . ?
O11 H11 0.850(18) . ?
C64 H64 0.92(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
O11 Zn1 O8 110.81(8) . . ?
O11 Zn1 N4 108.80(9) . . ?
O8 Zn1 N4 118.00(9) . . ?
O11 Zn1 N2 106.10(9) . . ?
O8 Zn1 N2 113.92(9) . . ?
N4 Zn1 N2 98.02(10) . . ?
O11 Zn2 O10 110.02(8) 2_646 . ?
O11 Zn2 N10 109.12(10) 2_646 2_646 ?
O10 Zn2 N10 113.10(10) . 2_646 ?
O11 Zn2 N6 107.31(9) 2_646 2_646 ?
O10 Zn2 N6 119.00(10) . 2_646 ?
N10 Zn2 N6 97.40(9) 2_646 2_646 ?
C2 C1 C6 122.0(3) . . ?
C2 C1 O3 119.8(3) . . ?
C6 C1 O3 118.0(3) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C24 121.8(3) . . ?
C1 C2 C24 120.5(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C21 120.3(3) . . ?
C3 C4 C21 121.8(3) . . ?
C4 C5 O14 120.8(3) . . ?
C4 C5 C6 122.2(3) . . ?
O14 C5 C6 117.0(3) . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C44 121.2(3) . . ?
C5 C6 C44 120.8(3) . . ?
C78 C7 C8 117.4(3) . . ?
C78 C7 C21 120.7(3) . . ?
C8 C7 C21 121.9(3) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C28 120.0(3) . . ?
C8 C9 C28 122.1(3) . . ?
C80 C10 C9 122.3(3) . . ?
C80 C10 O2 117.6(3) . . ?
C9 C10 O2 120.1(3) . . ?
O1 C11 C16 118.5(3) . . ?
O1 C11 C12 119.6(3) . . ?
C16 C11 C12 121.9(3) . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C28 123.2(2) . . ?
C11 C12 C28 119.7(3) . . ?
C12 C13 C14 123.5(3) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C15 116.3(3) . . ?
C13 C14 C31 123.3(2) . . ?
C15 C14 C31 120.4(2) . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 O6 117.4(2) . . ?
C14 C15 O6 119.4(3) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C33 121.2(3) . . ?
C11 C16 C33 120.6(3) . . ?
C18 C17 C22 122.2(2) . . ?
C18 C17 O5 120.5(2) . . ?
C22 C17 O5 117.2(2) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C31 120.5(2) . . ?
C19 C18 C31 122.2(2) . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C90 117.9(2) . . ?
C19 C20 C24 122.3(2) . . ?
C90 C20 C24 119.8(3) . . ?
C4 C21 C7 109.0(2) . . ?
C4 C21 C26 113.6(2) . . ?
C7 C21 C26 113.6(3) . . ?
C4 C21 H21 106.7 . . ?
C7 C21 H21 106.7 . . ?
C26 C21 H21 106.7 . . ?
C90 C22 C17 118.3(2) . . ?
C90 C22 C43 120.5(3) . . ?
C17 C22 C43 121.0(2) . . ?
O4 C23 O3 113.5(2) . . ?
O4 C23 H23A 108.9 . . ?
O3 C23 H23A 108.9 . . ?
O4 C23 H23B 108.9 . . ?
O3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C20 C24 C2 107.2(2) . . ?
C20 C24 C25 114.1(2) . . ?
C2 C24 C25 113.9(2) . . ?
C20 C24 H24 107.1 . . ?
C2 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 O1 113.0(2) . . ?
O2 C27 H27A 109.0 . . ?
O1 C27 H27A 109.0 . . ?
O2 C27 H27B 109.0 . . ?
O1 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C12 C28 C29 114.2(3) . . ?
C12 C28 C9 107.5(2) . . ?
C29 C28 C9 113.7(2) . . ?
C12 C28 H28 107.0 . . ?
C29 C28 H28 107.0 . . ?
C9 C28 H28 107.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 O6 113.8(2) . . ?
O5 C30 H30A 108.8 . . ?
O6 C30 H30A 108.8 . . ?
O5 C30 H30B 108.8 . . ?
O6 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C14 C31 C18 108.8(2) . . ?
C14 C31 C32 113.7(2) . . ?
C18 C31 C32 113.3(2) . . ?
C14 C31 H31 106.8 . . ?
C18 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
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 . . ?
N3 C33 C16 115.1(2) . . ?
N3 C33 H33A 108.5 . . ?
C16 C33 H33A 108.5 . . ?
N3 C33 H33B 108.5 . . ?
C16 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C36 C34 N3 107.0(3) . . ?
C36 C34 H34 126.5 . . ?
N3 C34 H34 126.5 . . ?
N4 C35 N3 111.2(2) . . ?
N4 C35 H35 124.4 . . ?
N3 C35 H35 124.4 . . ?
C34 C36 N4 109.4(3) . . ?
C34 C36 H36 125.3 . . ?
N4 C36 H36 125.3 . . ?
N2 C37 N1 111.3(2) . . ?
N2 C37 H37 124.3 . . ?
N1 C37 H37 124.3 . . ?
C39 C38 N1 106.6(2) . . ?
C39 C38 H38 126.7 . . ?
N1 C38 H38 126.7 . . ?
C38 C39 N2 109.8(2) . . ?
C38 C39 H39 125.1 . . ?
N2 C39 H39 125.1 . . ?
C42 C40 N5 107.2(3) . . ?
C42 C40 H40 126.4 . . ?
N5 C40 H40 126.4 . . ?
N6 C41 N5 111.8(3) . . ?
N6 C41 H41 124.1 . . ?
N5 C41 H41 124.1 . . ?
C40 C42 N6 108.8(3) . . ?
C40 C42 H42 125.6 . . ?
N6 C42 H42 125.6 . . ?
N1 C43 C22 114.2(2) . . ?
N1 C43 H43A 108.7 . . ?
C22 C43 H43A 108.7 . . ?
N1 C43 H43B 108.7 . . ?
C22 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N5 C44 C6 114.3(2) . . ?
N5 C44 H44A 108.7 . . ?
C6 C44 H44A 108.7 . . ?
N5 C44 H44B 108.7 . . ?
C6 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O7 C45 O8 124.0(3) . . ?
O7 C45 C46 119.7(3) . . ?
O8 C45 C46 116.3(3) . . ?
C47 C46 C48 118.4(3) . . ?
C47 C46 C45 122.5(2) . . ?
C48 C46 C45 119.0(3) . . ?
C49 C47 C46 120.8(2) . . ?
C49 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C50 C48 C46 120.5(3) . . ?
C50 C48 H48 119.8 . . ?
C46 C48 H48 119.8 . . ?
C47 C49 C51 121.4(3) . . ?
C47 C49 H49 119.3 . . ?
C51 C49 H49 119.3 . . ?
C48 C50 C51 122.0(2) . . ?
C48 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C49 116.9(3) . . ?
C50 C51 C52 121.4(2) . . ?
C49 C51 C52 121.7(3) . . ?
C53 C52 C54 116.9(3) . . ?
C53 C52 C51 120.8(2) . . ?
C54 C52 C51 122.3(3) . . ?
C55 C53 C52 121.8(3) . . ?
C55 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C56 C54 C52 121.5(3) . . ?
C56 C54 H54 119.2 . . ?
C52 C54 H54 119.2 . . ?
C53 C55 C57 121.4(3) . . ?
C53 C55 H55 119.3 . . ?
C57 C55 H55 119.3 . . ?
C54 C56 C57 121.1(3) . . ?
C54 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C55 117.3(3) . . ?
C56 C57 C58 123.3(2) . . ?
C55 C57 C58 119.3(3) . . ?
C59 C58 C60 117.8(3) . . ?
C59 C58 C57 120.7(2) . . ?
C60 C58 C57 121.3(3) . . ?
C61 C59 C58 121.5(3) . . ?
C61 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C63 C60 C58 120.7(3) . . ?
C63 C60 H60 119.7 . . ?
C58 C60 H60 119.7 . . ?
C62 C61 C59 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C59 C61 H61 119.7 . . ?
C61 C62 C63 118.6(3) . . ?
C61 C62 C75 121.5(3) . . ?
C63 C62 C75 119.9(3) . . ?
C60 C63 C62 120.8(3) . . ?
C60 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O9 C75 O10 124.1(3) . . ?
O9 C75 C62 120.9(3) . . ?
O10 C75 C62 115.0(3) . . ?
C7 C78 O15 120.1(3) . . ?
C7 C78 C80 122.6(3) . . ?
O15 C78 C80 117.3(3) . . ?
N9 C79 C80 114.2(2) . . ?
N9 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
N9 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C10 C80 C78 117.4(3) . . ?
C10 C80 C79 120.8(3) . . ?
C78 C80 C79 121.6(3) . . ?
C85 C81 N9 107.0(3) . . ?
C85 C81 H81 126.5 . . ?
N9 C81 H81 126.5 . . ?
N10 C82 N9 111.3(3) . . ?
N10 C82 H82 124.4 . . ?
N9 C82 H82 124.4 . . ?
C81 C85 N10 109.2(3) . . ?
C81 C85 H85 125.4 . . ?
N10 C85 H85 125.4 . . ?
O15 C86 O14 113.4(2) . . ?
O15 C86 H86A 108.9 . . ?
O14 C86 H86A 108.9 . . ?
O15 C86 H86B 108.9 . . ?
O14 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
O4 C90 C22 119.1(2) . . ?
O4 C90 C20 119.5(2) . . ?
C22 C90 C20 121.3(3) . . ?
C37 N1 C38 106.9(2) . . ?
C37 N1 C43 127.8(2) . . ?
C38 N1 C43 125.3(2) . . ?
C37 N2 C39 105.4(2) . . ?
C37 N2 Zn1 125.30(18) . . ?
C39 N2 Zn1 127.35(19) . . ?
C35 N3 C34 106.7(2) . . ?
C35 N3 C33 128.5(2) . . ?
C34 N3 C33 124.6(2) . . ?
C35 N4 C36 105.6(3) . . ?
C35 N4 Zn1 123.75(18) . . ?
C36 N4 Zn1 128.0(2) . . ?
C41 N5 C40 106.4(2) . . ?
C41 N5 C44 127.8(3) . . ?
C40 N5 C44 125.8(2) . . ?
C41 N6 C42 105.6(2) . . ?
C41 N6 Zn2 126.5(2) . 2_646 ?
C42 N6 Zn2 124.6(2) . 2_646 ?
C82 N9 C81 107.2(3) . . ?
C82 N9 C79 126.7(3) . . ?
C81 N9 C79 126.1(2) . . ?
C82 N10 C85 105.3(2) . . ?
C82 N10 Zn2 125.3(2) . 2_646 ?
C85 N10 Zn2 127.9(2) . 2_646 ?
C11 O1 C27 115.6(2) . . ?
C10 O2 C27 116.0(2) . . ?
C1 O3 C23 116.42(19) . . ?
C90 O4 C23 117.0(2) . . ?
C17 O5 C30 117.14(19) . . ?
C15 O6 C30 116.77(19) . . ?
C45 O8 Zn1 114.4(2) . . ?
C75 O10 Zn2 116.49(18) . . ?
C5 O14 C86 115.7(2) . . ?
C78 O15 C86 115.8(2) . . ?
Zn1 O11 Zn2 138.16(11) . 2_646 ?
Zn1 O11 H11 109(2) . . ?
Zn2 O11 H11 113(2) 2_646 . ?
O16 C64 O12 126.8(4) . . ?
O16 C64 H64 114(2) . . ?
O12 C64 H64 120(2) . . ?

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
C6 C1 C2 C3 -1.9(4) . . . . ?
O3 C1 C2 C3 -178.3(2) . . . . ?
C6 C1 C2 C24 -179.6(2) . . . . ?
O3 C1 C2 C24 4.0(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C24 C2 C3 C4 177.8(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C21 -178.8(2) . . . . ?
C3 C4 C5 O14 179.6(2) . . . . ?
C21 C4 C5 O14 -1.7(4) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C21 C4 C5 C6 -179.5(2) . . . . ?
C2 C1 C6 C5 3.5(4) . . . . ?
O3 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C44 -170.7(2) . . . . ?
O3 C1 C6 C44 5.7(4) . . . . ?
C4 C5 C6 C1 -3.5(4) . . . . ?
O14 C5 C6 C1 178.7(2) . . . . ?
C4 C5 C6 C44 170.7(2) . . . . ?
O14 C5 C6 C44 -7.1(4) . . . . ?
C78 C7 C8 C9 -0.3(4) . . . . ?
C21 C7 C8 C9 179.7(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C28 -178.1(2) . . . . ?
C8 C9 C10 C80 1.9(4) . . . . ?
C28 C9 C10 C80 -179.9(2) . . . . ?
C8 C9 C10 O2 -178.2(2) . . . . ?
C28 C9 C10 O2 0.0(4) . . . . ?
O1 C11 C12 C13 179.6(2) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
O1 C11 C12 C28 1.9(4) . . . . ?
C16 C11 C12 C28 -179.7(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C28 C12 C13 C14 177.3(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C12 C13 C14 C31 -178.2(3) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C31 C14 C15 C16 -179.6(3) . . . . ?
C13 C14 C15 O6 179.0(2) . . . . ?
C31 C14 C15 O6 -2.2(4) . . . . ?
C14 C15 C16 C11 -3.9(4) . . . . ?
O6 C15 C16 C11 178.7(2) . . . . ?
C14 C15 C16 C33 170.1(3) . . . . ?
O6 C15 C16 C33 -7.3(4) . . . . ?
O1 C11 C16 C15 -177.6(2) . . . . ?
C12 C11 C16 C15 4.1(4) . . . . ?
O1 C11 C16 C33 8.4(4) . . . . ?
C12 C11 C16 C33 -170.0(3) . . . . ?
C22 C17 C18 C19 -1.7(4) . . . . ?
O5 C17 C18 C19 -178.5(2) . . . . ?
C22 C17 C18 C31 178.7(2) . . . . ?
O5 C17 C18 C31 1.9(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C31 C18 C19 C20 179.6(3) . . . . ?
C18 C19 C20 C90 0.2(4) . . . . ?
C18 C19 C20 C24 -177.3(3) . . . . ?
C5 C4 C21 C7 -85.9(3) . . . . ?
C3 C4 C21 C7 92.7(3) . . . . ?
C5 C4 C21 C26 146.2(3) . . . . ?
C3 C4 C21 C26 -35.2(4) . . . . ?
C78 C7 C21 C4 87.3(3) . . . . ?
C8 C7 C21 C4 -92.7(3) . . . . ?
C78 C7 C21 C26 -144.8(3) . . . . ?
C8 C7 C21 C26 35.2(3) . . . . ?
C18 C17 C22 C90 2.9(4) . . . . ?
O5 C17 C22 C90 179.8(2) . . . . ?
C18 C17 C22 C43 -172.2(3) . . . . ?
O5 C17 C22 C43 4.7(4) . . . . ?
C19 C20 C24 C2 91.3(3) . . . . ?
C90 C20 C24 C2 -86.2(3) . . . . ?
C19 C20 C24 C25 -35.7(4) . . . . ?
C90 C20 C24 C25 146.8(3) . . . . ?
C3 C2 C24 C20 -91.1(3) . . . . ?
C1 C2 C24 C20 86.5(3) . . . . ?
C3 C2 C24 C25 36.1(3) . . . . ?
C1 C2 C24 C25 -146.3(2) . . . . ?
C13 C12 C28 C29 36.9(4) . . . . ?
C11 C12 C28 C29 -145.5(3) . . . . ?
C13 C12 C28 C9 -90.2(3) . . . . ?
C11 C12 C28 C9 87.3(3) . . . . ?
C10 C9 C28 C12 -88.8(3) . . . . ?
C8 C9 C28 C12 89.3(3) . . . . ?
C10 C9 C28 C29 143.8(3) . . . . ?
C8 C9 C28 C29 -38.1(4) . . . . ?
C13 C14 C31 C18 92.0(3) . . . . ?
C15 C14 C31 C18 -86.6(3) . . . . ?
C13 C14 C31 C32 -35.4(4) . . . . ?
C15 C14 C31 C32 146.0(3) . . . . ?
C17 C18 C31 C14 86.7(3) . . . . ?
C19 C18 C31 C14 -92.9(3) . . . . ?
C17 C18 C31 C32 -145.7(3) . . . . ?
C19 C18 C31 C32 34.8(4) . . . . ?
C15 C16 C33 N3 72.5(4) . . . . ?
C11 C16 C33 N3 -113.6(3) . . . . ?
N3 C34 C36 N4 0.3(4) . . . . ?
N1 C38 C39 N2 -0.2(4) . . . . ?
N5 C40 C42 N6 -1.2(4) . . . . ?
C90 C22 C43 N1 120.4(3) . . . . ?
C17 C22 C43 N1 -64.6(4) . . . . ?
C1 C6 C44 N5 -116.6(3) . . . . ?
C5 C6 C44 N5 69.4(3) . . . . ?
O7 C45 C46 C47 168.1(3) . . . . ?
O8 C45 C46 C47 -10.4(4) . . . . ?
O7 C45 C46 C48 -11.7(4) . . . . ?
O8 C45 C46 C48 169.8(2) . . . . ?
C48 C46 C47 C49 -0.8(4) . . . . ?
C45 C46 C47 C49 179.5(3) . . . . ?
C47 C46 C48 C50 0.8(4) . . . . ?
C45 C46 C48 C50 -179.4(3) . . . . ?
C46 C47 C49 C51 -0.4(4) . . . . ?
C46 C48 C50 C51 0.4(4) . . . . ?
C48 C50 C51 C49 -1.6(4) . . . . ?
C48 C50 C51 C52 175.8(3) . . . . ?
C47 C49 C51 C50 1.6(4) . . . . ?
C47 C49 C51 C52 -175.7(3) . . . . ?
C50 C51 C52 C53 -140.2(3) . . . . ?
C49 C51 C52 C53 37.0(4) . . . . ?
C50 C51 C52 C54 36.9(4) . . . . ?
C49 C51 C52 C54 -145.9(3) . . . . ?
C54 C52 C53 C55 -0.3(4) . . . . ?
C51 C52 C53 C55 176.9(2) . . . . ?
C53 C52 C54 C56 1.5(4) . . . . ?
C51 C52 C54 C56 -175.6(3) . . . . ?
C52 C53 C55 C57 -1.2(4) . . . . ?
C52 C54 C56 C57 -1.3(5) . . . . ?
C54 C56 C57 C55 -0.3(4) . . . . ?
C54 C56 C57 C58 176.2(3) . . . . ?
C53 C55 C57 C56 1.5(4) . . . . ?
C53 C55 C57 C58 -175.2(3) . . . . ?
C56 C57 C58 C59 147.8(3) . . . . ?
C55 C57 C58 C59 -35.8(4) . . . . ?
C56 C57 C58 C60 -37.1(4) . . . . ?
C55 C57 C58 C60 139.4(3) . . . . ?
C60 C58 C59 C61 -0.8(5) . . . . ?
C57 C58 C59 C61 174.6(3) . . . . ?
C59 C58 C60 C63 0.0(4) . . . . ?
C57 C58 C60 C63 -175.3(3) . . . . ?
C58 C59 C61 C62 -0.1(5) . . . . ?
C59 C61 C62 C63 1.8(5) . . . . ?
C59 C61 C62 C75 -178.2(3) . . . . ?
C58 C60 C63 C62 1.7(5) . . . . ?
C61 C62 C63 C60 -2.5(4) . . . . ?
C75 C62 C63 C60 177.4(3) . . . . ?
C61 C62 C75 O9 -172.8(3) . . . . ?
C63 C62 C75 O9 7.2(5) . . . . ?
C61 C62 C75 O10 7.4(4) . . . . ?
C63 C62 C75 O10 -172.6(3) . . . . ?
C8 C7 C78 O15 179.9(2) . . . . ?
C21 C7 C78 O15 -0.1(4) . . . . ?
C8 C7 C78 C80 -1.5(4) . . . . ?
C21 C7 C78 C80 178.5(2) . . . . ?
C9 C10 C80 C78 -3.6(4) . . . . ?
O2 C10 C80 C78 176.5(2) . . . . ?
C9 C10 C80 C79 171.7(2) . . . . ?
O2 C10 C80 C79 -8.2(4) . . . . ?
C7 C78 C80 C10 3.3(4) . . . . ?
O15 C78 C80 C10 -178.0(2) . . . . ?
C7 C78 C80 C79 -171.9(2) . . . . ?
O15 C78 C80 C79 6.9(4) . . . . ?
N9 C79 C80 C10 118.4(3) . . . . ?
N9 C79 C80 C78 -66.5(3) . . . . ?
N9 C81 C85 N10 0.2(4) . . . . ?
C17 C22 C90 O4 -179.9(2) . . . . ?
C43 C22 C90 O4 -4.8(4) . . . . ?
C17 C22 C90 C20 -2.6(4) . . . . ?
C43 C22 C90 C20 172.6(3) . . . . ?
C19 C20 C90 O4 178.4(2) . . . . ?
C24 C20 C90 O4 -4.0(4) . . . . ?
C19 C20 C90 C22 1.0(4) . . . . ?
C24 C20 C90 C22 178.6(2) . . . . ?
N2 C37 N1 C38 -0.6(3) . . . . ?
N2 C37 N1 C43 -178.0(3) . . . . ?
C39 C38 N1 C37 0.5(3) . . . . ?
C39 C38 N1 C43 177.9(3) . . . . ?
C22 C43 N1 C37 -46.9(4) . . . . ?
C22 C43 N1 C38 136.2(3) . . . . ?
N1 C37 N2 C39 0.5(3) . . . . ?
N1 C37 N2 Zn1 -164.55(18) . . . . ?
C38 C39 N2 C37 -0.2(4) . . . . ?
C38 C39 N2 Zn1 164.5(2) . . . . ?
N4 C35 N3 C34 1.0(3) . . . . ?
N4 C35 N3 C33 177.4(3) . . . . ?
C36 C34 N3 C35 -0.8(4) . . . . ?
C36 C34 N3 C33 -177.4(3) . . . . ?
C16 C33 N3 C35 34.3(5) . . . . ?
C16 C33 N3 C34 -149.9(3) . . . . ?
N3 C35 N4 C36 -0.8(3) . . . . ?
N3 C35 N4 Zn1 161.99(19) . . . . ?
C34 C36 N4 C35 0.3(4) . . . . ?
C34 C36 N4 Zn1 -161.5(2) . . . . ?
N6 C41 N5 C40 -0.4(3) . . . . ?
N6 C41 N5 C44 178.2(3) . . . . ?
C42 C40 N5 C41 1.0(3) . . . . ?
C42 C40 N5 C44 -177.6(3) . . . . ?
C6 C44 N5 C41 41.1(4) . . . . ?
C6 C44 N5 C40 -140.6(3) . . . . ?
N5 C41 N6 C42 -0.3(3) . . . . ?
N5 C41 N6 Zn2 159.95(18) . . . 2_646 ?
C40 C42 N6 C41 0.9(4) . . . . ?
C40 C42 N6 Zn2 -159.8(2) . . . 2_646 ?
N10 C82 N9 C81 0.0(3) . . . . ?
N10 C82 N9 C79 -178.6(3) . . . . ?
C85 C81 N9 C82 -0.1(3) . . . . ?
C85 C81 N9 C79 178.5(3) . . . . ?
C80 C79 N9 C82 -41.7(4) . . . . ?
C80 C79 N9 C81 140.0(3) . . . . ?
N9 C82 N10 C85 0.1(3) . . . . ?
N9 C82 N10 Zn2 -166.91(18) . . . 2_646 ?
C81 C85 N10 C82 -0.2(4) . . . . ?
C81 C85 N10 Zn2 166.4(2) . . . 2_646 ?
C16 C11 O1 C27 102.1(3) . . . . ?
C12 C11 O1 C27 -79.5(3) . . . . ?
O2 C27 O1 C11 96.4(3) . . . . ?
C80 C10 O2 C27 -102.4(3) . . . . ?
C9 C10 O2 C27 77.7(3) . . . . ?
O1 C27 O2 C10 -95.7(3) . . . . ?
C2 C1 O3 C23 -80.4(3) . . . . ?
C6 C1 O3 C23 103.1(3) . . . . ?
O4 C23 O3 C1 92.1(3) . . . . ?
C22 C90 O4 C23 -101.0(3) . . . . ?
C20 C90 O4 C23 81.6(3) . . . . ?
O3 C23 O4 C90 -93.4(3) . . . . ?
C18 C17 O5 C30 -77.6(3) . . . . ?
C22 C17 O5 C30 105.4(3) . . . . ?
O6 C30 O5 C17 93.2(3) . . . . ?
C16 C15 O6 C30 -103.1(3) . . . . ?
C14 C15 O6 C30 79.4(3) . . . . ?
O5 C30 O6 C15 -94.7(3) . . . . ?
O7 C45 O8 Zn1 -3.8(4) . . . . ?
C46 C45 O8 Zn1 174.69(18) . . . . ?
O9 C75 O10 Zn2 6.7(4) . . . . ?
C62 C75 O10 Zn2 -173.49(19) . . . . ?
C4 C5 O14 C86 77.6(3) . . . . ?
C6 C5 O14 C86 -104.6(3) . . . . ?
O15 C86 O14 C5 -96.0(3) . . . . ?
C7 C78 O15 C86 -77.1(3) . . . . ?
C80 C78 O15 C86 104.1(3) . . . . ?
O14 C86 O15 C78 96.7(3) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.051




#=========================END
####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 2127073'
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2024-07-03 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         'C134 H138 N22 O34 Zn4'
_chemical_formula_sum            'C134 H138 N22 O34 Zn4'
_chemical_formula_weight         2862.14

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'

_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                   12.6328(5)
_cell_length_b                   13.2282(5)
_cell_length_c                   21.1070(8)
_cell_angle_alpha                75.676(3)
_cell_angle_beta                 86.550(3)
_cell_angle_gamma                67.967(4)
_cell_volume                     3165.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6590
_cell_measurement_theta_min      2.8548
_cell_measurement_theta_max      29.1078

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            19491
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11071
_reflns_number_gt                8523
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0778P)²+1.1625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11071
_refine_ls_number_parameters     886
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_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 0.29514(3) 0.44504(3) 0.84582(2) 0.03857(13) Uani 1 1 d . . . . .
Zn2 Zn 0.08305(3) 0.32355(3) 0.87159(2) 0.03719(13) Uani 1 1 d . . . . .
C1 C -0.3518(3) 0.7325(3) 0.66063(16) 0.0362(8) Uani 1 1 d . . . . .
C2 C -0.3010(3) 0.6162(3) 0.67331(16) 0.0363(8) Uani 1 1 d . . . . .
C3 C -0.2131(3) 0.5616(3) 0.63563(16) 0.0364(8) Uani 1 1 d . . . . .
C4 C -0.1711(3) 0.6279(3) 0.58696(16) 0.0372(8) Uani 1 1 d . . . . .
C5 C -0.2178(3) 0.7448(3) 0.57314(15) 0.0351(7) Uani 1 1 d . . . . .
C6 C -0.3075(3) 0.7948(3) 0.61068(16) 0.0364(8) Uani 1 1 d . . . . .
H6 H -0.339223 0.872813 0.602113 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0697(3) 0.8249(3) 0.55293(15) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.0394(3) 0.7415(3) 0.55868(15) 0.0377(8) Uani 1 1 d . . . . .
C9 C 0.1307(3) 0.7496(3) 0.58859(16) 0.0399(8) Uani 1 1 d . . . . .
C10 C 0.1091(3) 0.8412(3) 0.61477(17) 0.0411(8) Uani 1 1 d . . . . .
C11 C 0.0014(3) 0.9265(3) 0.61033(16) 0.0372(8) Uani 1 1 d . . . . .
C12 C -0.0858(3) 0.9156(3) 0.57886(15) 0.0367(8) Uani 1 1 d . . . . .
H12 H -0.158195 0.971806 0.575076 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0429(3) 0.9428(3) 0.75834(18) 0.0402(8) Uani 1 1 d . . . . .
C14 C 0.0228(3) 0.9151(3) 0.82436(17) 0.0401(8) Uani 1 1 d . . . . .
C15 C -0.0894(3) 0.9329(3) 0.84225(16) 0.0405(8) Uani 1 1 d . . . . .
C16 C -0.1804(3) 0.9864(3) 0.79711(16) 0.0382(8) Uani 1 1 d . . . . .
C17 C -0.1558(3) 1.0166(3) 0.73188(17) 0.0383(8) Uani 1 1 d . . . . .
H17 H -0.216012 1.052487 0.700959 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0450(3) 0.9955(3) 0.71079(17) 0.0386(8) Uani 1 1 d . . . . .
C19 C -0.3016(3) 0.8146(3) 0.87270(17) 0.0408(8) Uani 1 1 d . . . . .
C20 C -0.3296(3) 0.9044(3) 0.81833(17) 0.0399(8) Uani 1 1 d . . . . .
C21 C -0.3788(3) 0.8953(3) 0.76351(17) 0.0371(8) Uani 1 1 d . . . . .
H21 H -0.398297 0.955169 0.726668 0.045 Uiso 1 1 calc R U . . .
C22 C -0.3995(3) 0.8005(3) 0.76203(16) 0.0368(8) Uani 1 1 d . . . . .
C23 C -0.3698(3) 0.7124(3) 0.81751(18) 0.0408(8) Uani 1 1 d . . . . .
C24 C -0.3243(3) 0.7186(3) 0.87457(17) 0.0414(8) Uani 1 1 d . . . . .
C25 C 0.0289(3) 0.5616(3) 0.56738(18) 0.0453(9) Uani 1 1 d . . . . .
H25A H 0.082961 0.491125 0.560054 0.054 Uiso 1 1 calc R U . . .
H25B H 0.032808 0.558242 0.613652 0.054 Uiso 1 1 calc R U . . .
C26 C -0.1669(3) 0.8124(3) 0.52111(16) 0.0416(8) Uani 1 1 d . . . . .
H26 H -0.133577 0.767626 0.489109 0.050 Uiso 1 1 calc R U . . .
C27 C -0.2556(3) 0.9256(3) 0.48376(19) 0.0542(10) Uani 1 1 d . . . . .
H27A H -0.217947 0.964278 0.451534 0.081 Uiso 1 1 calc R U . . .
H27B H -0.312320 0.912059 0.462537 0.081 Uiso 1 1 calc R U . . .
H27C H -0.291535 0.970832 0.513981 0.081 Uiso 1 1 calc R U . . .
C28 C 0.2044(3) 0.8223(3) 0.71425(19) 0.0482(9) Uani 1 1 d . . . . .
H28A H 0.163279 0.772639 0.730411 0.058 Uiso 1 1 calc R U . . .
H28B H 0.283255 0.782262 0.730070 0.058 Uiso 1 1 calc R U . . .
C29 C -0.0178(3) 1.0259(3) 0.63871(17) 0.0433(8) Uani 1 1 d . . . . .
H29 H 0.054957 1.036868 0.637158 0.052 Uiso 1 1 calc R U . . .
C30 C -0.1067(4) 1.1357(3) 0.5999(2) 0.0566(10) Uani 1 1 d . . . . .
H30A H -0.114856 1.195331 0.620399 0.085 Uiso 1 1 calc R U . . .
H30B H -0.082329 1.153510 0.555987 0.085 Uiso 1 1 calc R U . . .
H30C H -0.178825 1.127320 0.598977 0.085 Uiso 1 1 calc R U . . .
C31 C -0.1345(4) 0.7989(4) 0.92661(19) 0.0544(10) Uani 1 1 d . . . . .
H31A H -0.099451 0.756138 0.969446 0.065 Uiso 1 1 calc R U . . .
H31B H -0.100605 0.753080 0.895798 0.065 Uiso 1 1 calc R U . . .
C32 C -0.3015(3) 1.0064(3) 0.81936(18) 0.0433(9) Uani 1 1 d . . . . .
H32 H -0.301984 1.009970 0.865199 0.052 Uiso 1 1 calc R U . . .
C33 C -0.3899(3) 1.1191(3) 0.7815(2) 0.0563(10) Uani 1 1 d . . . . .
H33A H -0.464551 1.127017 0.797701 0.084 Uiso 1 1 calc R U . . .
H33B H -0.370692 1.179860 0.787551 0.084 Uiso 1 1 calc R U . . .
H33C H -0.389487 1.120588 0.735824 0.084 Uiso 1 1 calc R U . . .
C34 C -0.3093(3) 0.5359(3) 0.78814(18) 0.0435(8) Uani 1 1 d . . . . .
H34A H -0.299911 0.460629 0.812979 0.052 Uiso 1 1 calc R U . . .
H34B H -0.236003 0.543595 0.788920 0.052 Uiso 1 1 calc R U . . .
C35 C -0.4490(3) 0.7878(3) 0.70194(17) 0.0398(8) Uani 1 1 d . . . . .
H35 H -0.488124 0.735220 0.717603 0.048 Uiso 1 1 calc R U . . .
C36 C -0.5385(3) 0.8974(3) 0.6625(2) 0.0570(11) Uani 1 1 d . . . . .
H36A H -0.566031 0.883283 0.625452 0.086 Uiso 1 1 calc R U . . .
H36B H -0.601109 0.924992 0.689755 0.086 Uiso 1 1 calc R U . . .
H36C H -0.504310 0.952438 0.647716 0.086 Uiso 1 1 calc R U . . .
C37 C -0.1714(3) 0.4366(3) 0.64432(17) 0.0438(9) Uani 1 1 d . . . . .
H37A H -0.235902 0.416449 0.638571 0.053 Uiso 1 1 calc R U . . .
H37B H -0.118290 0.416054 0.610331 0.053 Uiso 1 1 calc R U . . .
C38 C 0.2505(3) 0.6669(4) 0.58640(18) 0.0512(10) Uani 1 1 d . . . . .
H38A H 0.249175 0.616163 0.560451 0.061 Uiso 1 1 calc R U . . .
H38B H 0.297394 0.707627 0.564393 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1175(3) 0.8753(3) 0.87601(19) 0.0493(10) Uani 1 1 d . . . . .
H39A H 0.155552 0.928490 0.868093 0.059 Uiso 1 1 calc R U . . .
H39B H 0.083925 0.874657 0.918598 0.059 Uiso 1 1 calc R U . . .
C40 C -0.3096(3) 0.6295(3) 0.93757(18) 0.0490(9) Uani 1 1 d . . . . .
H40A H -0.291604 0.655915 0.972940 0.059 Uiso 1 1 calc R U . . .
H40B H -0.381606 0.619322 0.946817 0.059 Uiso 1 1 calc R U . . .
C41 C -0.0388(3) 0.3913(3) 0.74086(17) 0.0413(8) Uani 1 1 d . . . . .
H41 H -0.015471 0.451804 0.726559 0.050 Uiso 1 1 calc R U . . .
C42 C -0.0581(4) 0.2402(3) 0.7984(2) 0.0559(11) Uani 1 1 d . . . . .
H42 H -0.049345 0.176602 0.831929 0.067 Uiso 1 1 calc R U . . .
C43 C -0.1268(4) 0.2754(3) 0.7451(2) 0.0564(11) Uani 1 1 d . . . . .
H43 H -0.173704 0.241350 0.734860 0.068 Uiso 1 1 calc R U . . .
C44 C 0.2568(3) 0.5522(3) 0.70133(17) 0.0422(8) Uani 1 1 d . . . . .
H44 H 0.180857 0.558670 0.702126 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4322(3) 0.5067(4) 0.7296(2) 0.0561(11) Uani 1 1 d . . . . .
H45 H 0.500607 0.475402 0.754125 0.067 Uiso 1 1 calc R U . . .
C46 C 0.4160(3) 0.5713(4) 0.6683(2) 0.0579(11) Uani 1 1 d . . . . .
H46 H 0.470377 0.592501 0.642812 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1831(3) 0.6746(3) 0.86995(17) 0.0419(8) Uani 1 1 d . . . . .
H47 H 0.110922 0.675006 0.862975 0.050 Uiso 1 1 calc R U . . .
C48 C 0.3182(3) 0.7299(4) 0.8868(2) 0.0531(10) Uani 1 1 d . . . . .
H48 H 0.356699 0.774204 0.893578 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3652(3) 0.6217(3) 0.8845(2) 0.0517(10) Uani 1 1 d . . . . .
H49 H 0.442891 0.577909 0.889390 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1146(3) 0.4999(3) 0.91524(18) 0.0443(9) Uani 1 1 d . . . . .
H50 H -0.086313 0.555759 0.896691 0.053 Uiso 1 1 calc R U . . .
C51 C -0.1282(3) 0.3388(3) 0.95193(19) 0.0498(9) Uani 1 1 d . . . . .
H51 H -0.110535 0.261568 0.963937 0.060 Uiso 1 1 calc R U . . .
C52 C -0.2299(3) 0.4180(3) 0.95950(19) 0.0524(10) Uani 1 1 d . . . . .
H52 H -0.294651 0.405664 0.976959 0.063 Uiso 1 1 calc R U . . .
C53 C 0.1680(4) 0.1013(3) 0.93698(19) 0.0515(10) Uani 1 1 d . . . . .
C54 C 0.2567(3) -0.0081(3) 0.97306(19) 0.0471(9) Uani 1 1 d . . . . .
C55 C 0.2208(3) -0.0822(3) 1.01779(19) 0.0473(9) Uani 1 1 d . . . . .
H55 H 0.143020 -0.067411 1.021702 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2987(3) -0.1790(3) 1.05732(19) 0.0455(9) Uani 1 1 d . . . . .
H56 H 0.273342 -0.227531 1.088374 0.055 Uiso 1 1 calc R U . . .
C57 C 0.4151(3) -0.2025(3) 1.04993(18) 0.0414(8) Uani 1 1 d . . . . .
C58 C 0.4517(3) -0.1322(3) 1.00261(19) 0.0477(9) Uani 1 1 d . . . . .
H58 H 0.529495 -0.150396 0.996175 0.057 Uiso 1 1 calc R U . . .
C59 C 0.3727(4) -0.0333(3) 0.9639(2) 0.0559(10) Uani 1 1 d . U . . .
C60 C 0.4973(3) -0.3048(3) 1.09494(19) 0.0476(9) Uani 1 1 d . . . . .
C64 C 0.1680(7) 0.2058(9) 0.6591(5) 0.178(4) Uani 1 1 d . . . . .
H64A H 0.149519 0.139620 0.670035 0.267 Uiso 1 1 calc R U . . .
H64B H 0.099783 0.270854 0.658337 0.267 Uiso 1 1 calc R U . . .
H64C H 0.200855 0.212440 0.616768 0.267 Uiso 1 1 calc R U . . .
C65 C 0.2822(7) 0.1122(7) 0.7705(4) 0.137(3) Uani 1 1 d . . . . .
H65A H 0.252227 0.055146 0.771368 0.206 Uiso 1 1 calc R U . . .
H65B H 0.364067 0.078747 0.775223 0.206 Uiso 1 1 calc R U . . .
H65C H 0.252127 0.147543 0.805737 0.206 Uiso 1 1 calc R U . . .
C67 C 0.5470(8) 0.3293(8) 0.5920(5) 0.168(4) Uani 1 1 d . . . . .
H67A H 0.511821 0.409851 0.579874 0.252 Uiso 1 1 calc R U . . .
H67B H 0.533387 0.302262 0.637122 0.252 Uiso 1 1 calc R U . . .
H67C H 0.627748 0.306802 0.585955 0.252 Uiso 1 1 calc R U . . .
C68 C 0.4073(9) 0.3606(8) 0.5062(5) 0.192(5) Uani 1 1 d . . . . .
H68A H 0.395423 0.435928 0.507950 0.289 Uiso 1 1 calc R U . . .
H68B H 0.426726 0.351790 0.462702 0.289 Uiso 1 1 calc R U . . .
H68C H 0.338535 0.346502 0.517728 0.289 Uiso 1 1 calc R U . . .
C78 C 0.2877(9) 0.2789(9) 0.7029(8) 0.186(5) Uani 1 1 d . . . . .
N1 N -0.2195(2) 0.5195(2) 0.93666(14) 0.0411(7) Uani 1 1 d . . . . .
N2 N -0.0549(2) 0.3907(2) 0.92359(14) 0.0413(7) Uani 1 1 d . . . . .
N3 N -0.1146(2) 0.3710(2) 0.70847(14) 0.0420(7) Uani 1 1 d . . . . .
N4 N -0.0026(2) 0.3128(2) 0.79590(14) 0.0425(7) Uani 1 1 d . . . . .
N5 N 0.3038(2) 0.6001(3) 0.65059(14) 0.0440(7) Uani 1 1 d . . . . .
N6 N 0.3321(2) 0.4941(3) 0.75040(14) 0.0424(7) Uani 1 1 d . . . . .
N7 N 0.2029(2) 0.7628(2) 0.87732(14) 0.0422(7) Uani 1 1 d . . . . .
N8 N 0.2797(2) 0.5855(2) 0.87383(15) 0.0424(7) Uani 1 1 d . . . . .
N11 N 0.2488(4) 0.1977(4) 0.7072(3) 0.0892(14) Uani 1 1 d . . . . .
N12 N 0.4985(5) 0.2825(5) 0.5514(3) 0.1017(16) Uani 1 1 d D . . . .
O1 O 0.2008(2) 0.8486(2) 0.64463(12) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.1566(2) 0.9184(2) 0.73971(12) 0.0468(6) Uani 1 1 d . . . . .
O3 O -0.1091(2) 0.8972(2) 0.90847(12) 0.0496(6) Uani 1 1 d . . . . .
O4 O -0.2528(2) 0.8198(2) 0.92859(12) 0.0517(7) Uani 1 1 d . . . . .
O5 O -0.39012(19) 0.6152(2) 0.81923(12) 0.0455(6) Uani 1 1 d . . . . .
O6 O -0.34110(19) 0.5487(2) 0.72209(12) 0.0419(6) Uani 1 1 d . . . . .
O7 O -0.0836(2) 0.5744(2) 0.54979(11) 0.0445(6) Uani 1 1 d . . . . .
O8 O 0.0610(2) 0.6516(2) 0.53083(12) 0.0461(6) Uani 1 1 d . . . . .
O10 O 0.0675(3) 0.1107(2) 0.93317(15) 0.0686(9) Uani 1 1 d . . . . .
O11 O 0.2011(2) 0.1824(2) 0.91331(13) 0.0558(7) Uani 1 1 d . . . . .
O12 O 0.4652(2) -0.3772(3) 1.12865(16) 0.0706(9) Uani 1 1 d . . . . .
O13 O 0.6010(2) -0.3096(2) 1.09704(14) 0.0555(7) Uani 1 1 d . . . . .
O16 O 0.6104(5) 0.1045(4) 0.6025(3) 0.1309(17) Uani 1 1 d . . . . .
O17 O 0.2611(11) 0.3506(10) 0.6323(7) 0.331(7) Uani 1 1 d . . . . .
O18 O -0.0132(3) 0.6253(3) 0.71027(17) 0.0766(9) Uani 1 1 d . . . . .
O19 O -0.0249(3) 0.6575(3) 0.80712(14) 0.0694(9) Uani 1 1 d . . . . .
N9 N 0.4217(5) 0.0328(5) 0.9156(3) 0.133(2) Uani 1 1 d . U . . .
C61 C -0.0527(3) 0.6817(3) 0.74934(19) 0.0429(9) Uani 1 1 d . . . . .
H61 H -0.110(4) 0.750(4) 0.735(2) 0.077(15) Uiso 1 1 d . . . . .
C69 C 0.5375(8) 0.1729(7) 0.5617(5) 0.133(3) Uani 1 1 d D . . . .
H69 H 0.501(7) 0.163(3) 0.524(3) 0.22(5) Uiso 1 1 d D . . . .
O9 O 0.1478(2) 0.4356(2) 0.84224(15) 0.0533(7) Uani 1 1 d D . . . .
H9 H 0.105(3) 0.5013(19) 0.831(2) 0.063(14) Uiso 1 1 d 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 O9 1.919(2) . ?
Zn1 O13 1.935(2) 2_657 ?
Zn1 N8 2.025(3) . ?
Zn1 N6 2.040(3) . ?
Zn2 O9 1.909(3) . ?
Zn2 O11 1.934(2) . ?
Zn2 N2 2.030(3) . ?
Zn2 N4 2.044(3) . ?
C1 C2 1.388(5) . ?
C1 C6 1.396(5) . ?
C1 C35 1.522(5) . ?
C2 O6 1.391(4) . ?
C2 C3 1.401(5) . ?
C3 C4 1.394(5) . ?
C3 C37 1.501(5) . ?
C4 O7 1.386(4) . ?
C4 C5 1.392(5) . ?
C5 C6 1.392(5) . ?
C5 C26 1.509(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.382(5) . ?
C7 C8 1.395(5) . ?
C7 C26 1.514(5) . ?
C8 O8 1.385(4) . ?
C8 C9 1.397(5) . ?
C9 C10 1.383(5) . ?
C9 C38 1.504(5) . ?
C10 C11 1.395(5) . ?
C10 O1 1.397(4) . ?
C11 C12 1.389(5) . ?
C11 C29 1.509(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 C18 1.391(5) . ?
C13 O2 1.402(4) . ?
C14 C15 1.391(5) . ?
C14 C39 1.516(5) . ?
C15 C16 1.385(5) . ?
C15 O3 1.399(4) . ?
C16 C17 1.386(5) . ?
C16 C32 1.517(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 C29 1.527(5) . ?
C19 C20 1.383(5) . ?
C19 O4 1.391(4) . ?
C19 C24 1.394(5) . ?
C20 C21 1.397(5) . ?
C20 C32 1.523(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(5) . ?
C22 C35 1.520(5) . ?
C23 O5 1.395(4) . ?
C23 C24 1.398(5) . ?
C24 C40 1.511(5) . ?
C25 O7 1.428(4) . ?
C25 O8 1.431(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.544(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O2 1.412(5) . ?
C28 O1 1.423(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.530(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O3 1.411(5) . ?
C31 O4 1.415(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.542(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O5 1.425(4) . ?
C34 O6 1.426(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.536(5) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.473(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N5 1.463(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N7 1.469(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N1 1.477(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N4 1.322(4) . ?
C41 N3 1.349(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.339(5) . ?
C42 N4 1.377(5) . ?
C42 H42 0.9300 . ?
C43 N3 1.367(5) . ?
C43 H43 0.9300 . ?
C44 N6 1.321(4) . ?
C44 N5 1.331(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.341(6) . ?
C45 N6 1.369(5) . ?
C45 H45 0.9300 . ?
C46 N5 1.373(5) . ?
C46 H46 0.9300 . ?
C47 N7 1.327(4) . ?
C47 N8 1.331(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.340(6) . ?
C48 N7 1.366(5) . ?
C48 H48 0.9300 . ?
C49 N8 1.385(5) . ?
C49 H49 0.9300 . ?
C50 N1 1.326(4) . ?
C50 N2 1.327(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.350(5) . ?
C51 N2 1.376(5) . ?
C51 H51 0.9300 . ?
C52 N1 1.362(5) . ?
C52 H52 0.9300 . ?
C53 O10 1.234(5) . ?
C53 O11 1.273(5) . ?
C53 C54 1.507(5) . ?
C54 C55 1.372(6) . ?
C54 C59 1.389(6) . ?
C55 C56 1.389(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.391(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.372(5) . ?
C57 C60 1.497(5) . ?
C58 C59 1.401(5) . ?
C58 H58 0.9300 . ?
C59 N9 1.440(7) . ?
C60 O12 1.228(5) . ?
C60 O13 1.290(5) . ?
C64 N11 1.440(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N11 1.483(8) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 N12 1.451(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N12 1.434(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C78 N11 1.322(10) . ?
C78 O17 1.536(16) . ?
N12 C69 1.309(9) . ?
O16 C69 1.221(9) . ?
O18 C61 1.209(5) . ?
O19 C61 1.220(5) . ?
C61 H61 0.91(5) . ?
C69 H69 0.996(14) . ?
O9 H9 0.817(19) . ?

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
O9 Zn1 O13 109.93(11) . 2_657 ?
O9 Zn1 N8 109.87(12) . . ?
O13 Zn1 N8 112.53(12) 2_657 . ?
O9 Zn1 N6 104.80(12) . . ?
O13 Zn1 N6 120.64(12) 2_657 . ?
N8 Zn1 N6 98.19(12) . . ?
O9 Zn2 O11 109.65(12) . . ?
O9 Zn2 N2 106.49(12) . . ?
O11 Zn2 N2 118.60(12) . . ?
O9 Zn2 N4 110.29(12) . . ?
O11 Zn2 N4 113.39(12) . . ?
N2 Zn2 N4 97.70(12) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C35 120.3(3) . . ?
C6 C1 C35 122.4(3) . . ?
C1 C2 O6 120.6(3) . . ?
C1 C2 C3 122.3(3) . . ?
O6 C2 C3 117.1(3) . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 C37 121.1(3) . . ?
C2 C3 C37 120.9(3) . . ?
O7 C4 C5 119.8(3) . . ?
O7 C4 C3 118.1(3) . . ?
C5 C4 C3 122.0(3) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C26 119.7(3) . . ?
C6 C5 C26 122.5(3) . . ?
C5 C6 C1 122.7(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 C26 122.1(3) . . ?
C8 C7 C26 120.0(3) . . ?
O8 C8 C7 120.0(3) . . ?
O8 C8 C9 118.4(3) . . ?
C7 C8 C9 121.5(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 C38 121.2(3) . . ?
C8 C9 C38 120.5(3) . . ?
C9 C10 C11 122.5(3) . . ?
C9 C10 O1 117.7(3) . . ?
C11 C10 O1 119.8(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C29 122.3(3) . . ?
C10 C11 C29 120.6(3) . . ?
C7 C12 C11 122.9(3) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 122.4(3) . . ?
C14 C13 O2 118.0(3) . . ?
C18 C13 O2 119.6(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C39 121.5(3) . . ?
C15 C14 C39 120.6(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 O3 120.0(3) . . ?
C14 C15 O3 117.9(3) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 C32 120.1(3) . . ?
C17 C16 C32 122.3(3) . . ?
C16 C17 C18 122.7(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 C29 122.7(3) . . ?
C13 C18 C29 120.1(3) . . ?
C20 C19 O4 120.1(3) . . ?
C20 C19 C24 122.0(3) . . ?
O4 C19 C24 117.9(3) . . ?
C19 C20 C21 117.9(3) . . ?
C19 C20 C32 119.3(3) . . ?
C21 C20 C32 122.8(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C35 122.9(3) . . ?
C23 C22 C35 119.3(3) . . ?
C22 C23 O5 120.3(3) . . ?
C22 C23 C24 122.3(3) . . ?
O5 C23 C24 117.3(3) . . ?
C19 C24 C23 117.5(3) . . ?
C19 C24 C40 121.0(3) . . ?
C23 C24 C40 121.3(3) . . ?
O7 C25 O8 112.5(3) . . ?
O7 C25 H25A 109.1 . . ?
O8 C25 H25A 109.1 . . ?
O7 C25 H25B 109.1 . . ?
O8 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C5 C26 C7 107.8(3) . . ?
C5 C26 C27 113.6(3) . . ?
C7 C26 C27 113.3(3) . . ?
C5 C26 H26 107.3 . . ?
C7 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 O1 113.0(3) . . ?
O2 C28 H28A 109.0 . . ?
O1 C28 H28A 109.0 . . ?
O2 C28 H28B 109.0 . . ?
O1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C11 C29 C18 108.6(3) . . ?
C11 C29 C30 113.6(3) . . ?
C18 C29 C30 113.2(3) . . ?
C11 C29 H29 107.0 . . ?
C18 C29 H29 107.0 . . ?
C30 C29 H29 107.0 . . ?
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 . . ?
O3 C31 O4 113.9(3) . . ?
O3 C31 H31A 108.8 . . ?
O4 C31 H31A 108.8 . . ?
O3 C31 H31B 108.8 . . ?
O4 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C16 C32 C20 108.9(3) . . ?
C16 C32 C33 113.3(3) . . ?
C20 C32 C33 114.0(3) . . ?
C16 C32 H32 106.7 . . ?
C20 C32 H32 106.7 . . ?
C33 C32 H32 106.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 O6 113.6(3) . . ?
O5 C34 H34A 108.8 . . ?
O6 C34 H34A 108.8 . . ?
O5 C34 H34B 108.8 . . ?
O6 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C22 C35 C1 109.2(3) . . ?
C22 C35 C36 113.9(3) . . ?
C1 C35 C36 112.9(3) . . ?
C22 C35 H35 106.8 . . ?
C1 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
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 . . ?
N3 C37 C3 114.1(3) . . ?
N3 C37 H37A 108.7 . . ?
C3 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
C3 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N5 C38 C9 114.4(3) . . ?
N5 C38 H38A 108.7 . . ?
C9 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
C9 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N7 C39 C14 113.6(3) . . ?
N7 C39 H39A 108.8 . . ?
C14 C39 H39A 108.8 . . ?
N7 C39 H39B 108.8 . . ?
C14 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N1 C40 C24 114.2(3) . . ?
N1 C40 H40A 108.7 . . ?
C24 C40 H40A 108.7 . . ?
N1 C40 H40B 108.7 . . ?
C24 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
N4 C41 N3 110.2(3) . . ?
N4 C41 H41 124.9 . . ?
N3 C41 H41 124.9 . . ?
C43 C42 N4 109.3(4) . . ?
C43 C42 H42 125.3 . . ?
N4 C42 H42 125.3 . . ?
C42 C43 N3 106.8(3) . . ?
C42 C43 H43 126.6 . . ?
N3 C43 H43 126.6 . . ?
N6 C44 N5 111.2(3) . . ?
N6 C44 H44 124.4 . . ?
N5 C44 H44 124.4 . . ?
C46 C45 N6 109.2(3) . . ?
C46 C45 H45 125.4 . . ?
N6 C45 H45 125.4 . . ?
C45 C46 N5 106.7(3) . . ?
C45 C46 H46 126.6 . . ?
N5 C46 H46 126.6 . . ?
N7 C47 N8 111.3(3) . . ?
N7 C47 H47 124.3 . . ?
N8 C47 H47 124.3 . . ?
C49 C48 N7 107.1(3) . . ?
C49 C48 H48 126.5 . . ?
N7 C48 H48 126.5 . . ?
C48 C49 N8 109.1(3) . . ?
C48 C49 H49 125.4 . . ?
N8 C49 H49 125.4 . . ?
N1 C50 N2 111.5(3) . . ?
N1 C50 H50 124.2 . . ?
N2 C50 H50 124.2 . . ?
C52 C51 N2 109.0(3) . . ?
C52 C51 H51 125.5 . . ?
N2 C51 H51 125.5 . . ?
C51 C52 N1 106.8(3) . . ?
C51 C52 H52 126.6 . . ?
N1 C52 H52 126.6 . . ?
O10 C53 O11 122.7(3) . . ?
O10 C53 C54 120.1(4) . . ?
O11 C53 C54 117.1(4) . . ?
C55 C54 C59 119.7(3) . . ?
C55 C54 C53 118.5(4) . . ?
C59 C54 C53 121.8(4) . . ?
C54 C55 C56 121.1(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C57 119.2(4) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 C60 121.8(3) . . ?
C56 C57 C60 118.2(3) . . ?
C57 C58 C59 120.5(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 119.3(4) . . ?
C54 C59 N9 125.4(4) . . ?
C58 C59 N9 115.2(4) . . ?
O12 C60 O13 123.1(3) . . ?
O12 C60 C57 120.8(3) . . ?
O13 C60 C57 116.0(4) . . ?
N11 C64 H64A 109.5 . . ?
N11 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N11 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N12 C67 H67A 109.5 . . ?
N12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N12 C68 H68A 109.5 . . ?
N12 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N12 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11 C78 O17 106.3(11) . . ?
C50 N1 C52 107.3(3) . . ?
C50 N1 C40 127.5(3) . . ?
C52 N1 C40 125.2(3) . . ?
C50 N2 C51 105.3(3) . . ?
C50 N2 Zn2 124.6(2) . . ?
C51 N2 Zn2 125.5(3) . . ?
C41 N3 C43 107.4(3) . . ?
C41 N3 C37 126.8(3) . . ?
C43 N3 C37 125.7(3) . . ?
C41 N4 C42 106.2(3) . . ?
C41 N4 Zn2 125.2(2) . . ?
C42 N4 Zn2 126.7(3) . . ?
C44 N5 C46 107.0(3) . . ?
C44 N5 C38 127.9(3) . . ?
C46 N5 C38 125.1(3) . . ?
C44 N6 C45 105.9(3) . . ?
C44 N6 Zn1 125.9(2) . . ?
C45 N6 Zn1 125.0(2) . . ?
C47 N7 C48 107.4(3) . . ?
C47 N7 C39 126.8(3) . . ?
C48 N7 C39 125.8(3) . . ?
C47 N8 C49 105.1(3) . . ?
C47 N8 Zn1 124.7(2) . . ?
C49 N8 Zn1 128.4(2) . . ?
C78 N11 C64 121.0(9) . . ?
C78 N11 C65 112.4(9) . . ?
C64 N11 C65 125.8(7) . . ?
C69 N12 C68 126.0(7) . . ?
C69 N12 C67 117.2(7) . . ?
C68 N12 C67 116.7(7) . . ?
C10 O1 C28 116.3(3) . . ?
C13 O2 C28 115.0(3) . . ?
C15 O3 C31 116.4(3) . . ?
C19 O4 C31 115.6(3) . . ?
C23 O5 C34 116.4(3) . . ?
C2 O6 C34 117.4(3) . . ?
C4 O7 C25 116.3(2) . . ?
C8 O8 C25 116.5(3) . . ?
C53 O11 Zn2 115.8(3) . . ?
C60 O13 Zn1 114.5(2) . 2_657 ?
O18 C61 O19 127.1(4) . . ?
O18 C61 H61 118(3) . . ?
O19 C61 H61 115(3) . . ?
O16 C69 N12 127.2(8) . . ?
O16 C69 H69 131(2) . . ?
N12 C69 H69 101.4(19) . . ?
Zn2 O9 Zn1 136.94(14) . . ?
Zn2 O9 H9 118(3) . . ?
Zn1 O9 H9 103(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O6 -179.6(3) . . . . ?
C35 C1 C2 O6 2.6(4) . . . . ?
C6 C1 C2 C3 -3.7(5) . . . . ?
C35 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 4.6(5) . . . . ?
O6 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C3 C37 -171.2(3) . . . . ?
O6 C2 C3 C37 4.9(4) . . . . ?
C2 C3 C4 O7 179.6(3) . . . . ?
C37 C3 C4 O7 -4.7(4) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C37 C3 C4 C5 172.5(3) . . . . ?
O7 C4 C5 C6 178.3(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
O7 C4 C5 C26 -4.6(4) . . . . ?
C3 C4 C5 C26 178.4(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C26 C5 C6 C1 -177.4(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C35 C1 C6 C5 179.3(3) . . . . ?
C12 C7 C8 O8 -177.0(3) . . . . ?
C26 C7 C8 O8 5.0(5) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C26 C7 C8 C9 -179.1(3) . . . . ?
O8 C8 C9 C10 178.3(3) . . . . ?
C7 C8 C9 C10 2.3(5) . . . . ?
O8 C8 C9 C38 4.1(5) . . . . ?
C7 C8 C9 C38 -171.9(3) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C38 C9 C10 C11 171.9(3) . . . . ?
C8 C9 C10 O1 180.0(3) . . . . ?
C38 C9 C10 O1 -5.9(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
O1 C10 C11 C12 178.7(3) . . . . ?
C9 C10 C11 C29 -179.0(3) . . . . ?
O1 C10 C11 C29 -1.2(5) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C26 C7 C12 C11 177.6(3) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C29 C11 C12 C7 -179.7(3) . . . . ?
C18 C13 C14 C15 5.4(5) . . . . ?
O2 C13 C14 C15 -176.0(3) . . . . ?
C18 C13 C14 C39 -169.9(3) . . . . ?
O2 C13 C14 C39 8.7(5) . . . . ?
C13 C14 C15 C16 -6.2(5) . . . . ?
C39 C14 C15 C16 169.1(3) . . . . ?
C13 C14 C15 O3 175.3(3) . . . . ?
C39 C14 C15 O3 -9.4(5) . . . . ?
C14 C15 C16 C17 3.6(5) . . . . ?
O3 C15 C16 C17 -177.9(3) . . . . ?
C14 C15 C16 C32 -178.5(3) . . . . ?
O3 C15 C16 C32 0.0(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C32 C16 C17 C18 -178.0(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C16 C17 C18 C29 178.2(3) . . . . ?
C14 C13 C18 C17 -2.1(5) . . . . ?
O2 C13 C18 C17 179.3(3) . . . . ?
C14 C13 C18 C29 179.0(3) . . . . ?
O2 C13 C18 C29 0.4(5) . . . . ?
O4 C19 C20 C21 -179.8(3) . . . . ?
C24 C19 C20 C21 -2.0(5) . . . . ?
O4 C19 C20 C32 2.7(5) . . . . ?
C24 C19 C20 C32 -179.5(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C32 C20 C21 C22 177.2(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C22 C35 -177.8(3) . . . . ?
C21 C22 C23 O5 179.1(3) . . . . ?
C35 C22 C23 O5 -3.0(5) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
C35 C22 C23 C24 -179.7(3) . . . . ?
C20 C19 C24 C23 4.3(5) . . . . ?
O4 C19 C24 C23 -177.9(3) . . . . ?
C20 C19 C24 C40 -170.7(3) . . . . ?
O4 C19 C24 C40 7.1(5) . . . . ?
C22 C23 C24 C19 -4.5(5) . . . . ?
O5 C23 C24 C19 178.7(3) . . . . ?
C22 C23 C24 C40 170.4(3) . . . . ?
O5 C23 C24 C40 -6.4(5) . . . . ?
C4 C5 C26 C7 -86.5(4) . . . . ?
C6 C5 C26 C7 90.5(4) . . . . ?
C4 C5 C26 C27 147.2(3) . . . . ?
C6 C5 C26 C27 -35.9(4) . . . . ?
C12 C7 C26 C5 -91.8(4) . . . . ?
C8 C7 C26 C5 86.1(4) . . . . ?
C12 C7 C26 C27 34.8(5) . . . . ?
C8 C7 C26 C27 -147.3(3) . . . . ?
C12 C11 C29 C18 93.5(4) . . . . ?
C10 C11 C29 C18 -86.6(4) . . . . ?
C12 C11 C29 C30 -33.3(5) . . . . ?
C10 C11 C29 C30 146.5(3) . . . . ?
C17 C18 C29 C11 -90.9(4) . . . . ?
C13 C18 C29 C11 88.0(4) . . . . ?
C17 C18 C29 C30 36.2(5) . . . . ?
C13 C18 C29 C30 -144.9(3) . . . . ?
C15 C16 C32 C20 -88.5(4) . . . . ?
C17 C16 C32 C20 89.3(4) . . . . ?
C15 C16 C32 C33 143.5(3) . . . . ?
C17 C16 C32 C33 -38.6(5) . . . . ?
C19 C20 C32 C16 87.0(4) . . . . ?
C21 C20 C32 C16 -90.4(4) . . . . ?
C19 C20 C32 C33 -145.4(3) . . . . ?
C21 C20 C32 C33 37.2(5) . . . . ?
C21 C22 C35 C1 91.0(4) . . . . ?
C23 C22 C35 C1 -86.8(4) . . . . ?
C21 C22 C35 C36 -36.2(4) . . . . ?
C23 C22 C35 C36 146.0(3) . . . . ?
C2 C1 C35 C22 86.7(4) . . . . ?
C6 C1 C35 C22 -91.0(4) . . . . ?
C2 C1 C35 C36 -145.5(3) . . . . ?
C6 C1 C35 C36 36.8(4) . . . . ?
C4 C3 C37 N3 118.4(4) . . . . ?
C2 C3 C37 N3 -66.0(4) . . . . ?
C10 C9 C38 N5 67.2(5) . . . . ?
C8 C9 C38 N5 -118.8(4) . . . . ?
C13 C14 C39 N7 -69.8(5) . . . . ?
C15 C14 C39 N7 115.0(4) . . . . ?
C19 C24 C40 N1 -115.6(4) . . . . ?
C23 C24 C40 N1 69.6(5) . . . . ?
N4 C42 C43 N3 0.0(5) . . . . ?
N6 C45 C46 N5 0.3(5) . . . . ?
N7 C48 C49 N8 -0.2(5) . . . . ?
N2 C51 C52 N1 -0.8(5) . . . . ?
O10 C53 C54 C55 -20.4(5) . . . . ?
O11 C53 C54 C55 157.3(3) . . . . ?
O10 C53 C54 C59 162.0(4) . . . . ?
O11 C53 C54 C59 -20.3(5) . . . . ?
C59 C54 C55 C56 4.2(5) . . . . ?
C53 C54 C55 C56 -173.4(3) . . . . ?
C54 C55 C56 C57 -1.9(5) . . . . ?
C55 C56 C57 C58 -2.0(5) . . . . ?
C55 C56 C57 C60 177.6(3) . . . . ?
C56 C57 C58 C59 3.6(6) . . . . ?
C60 C57 C58 C59 -176.0(3) . . . . ?
C55 C54 C59 C58 -2.7(6) . . . . ?
C53 C54 C59 C58 174.9(3) . . . . ?
C55 C54 C59 N9 175.4(5) . . . . ?
C53 C54 C59 N9 -7.1(7) . . . . ?
C57 C58 C59 C54 -1.2(6) . . . . ?
C57 C58 C59 N9 -179.5(5) . . . . ?
C58 C57 C60 O12 -166.7(4) . . . . ?
C56 C57 C60 O12 13.7(6) . . . . ?
C58 C57 C60 O13 15.2(5) . . . . ?
C56 C57 C60 O13 -164.4(3) . . . . ?
N2 C50 N1 C52 -0.8(4) . . . . ?
N2 C50 N1 C40 178.0(3) . . . . ?
C51 C52 N1 C50 1.0(4) . . . . ?
C51 C52 N1 C40 -177.9(3) . . . . ?
C24 C40 N1 C50 46.1(5) . . . . ?
C24 C40 N1 C52 -135.3(4) . . . . ?
N1 C50 N2 C51 0.3(4) . . . . ?
N1 C50 N2 Zn2 157.2(2) . . . . ?
C52 C51 N2 C50 0.3(4) . . . . ?
C52 C51 N2 Zn2 -156.3(3) . . . . ?
N4 C41 N3 C43 0.2(4) . . . . ?
N4 C41 N3 C37 -177.7(3) . . . . ?
C42 C43 N3 C41 -0.1(5) . . . . ?
C42 C43 N3 C37 177.9(4) . . . . ?
C3 C37 N3 C41 -42.8(5) . . . . ?
C3 C37 N3 C43 139.6(4) . . . . ?
N3 C41 N4 C42 -0.2(4) . . . . ?
N3 C41 N4 Zn2 -165.2(2) . . . . ?
C43 C42 N4 C41 0.1(5) . . . . ?
C43 C42 N4 Zn2 164.9(3) . . . . ?
N6 C44 N5 C46 -0.2(4) . . . . ?
N6 C44 N5 C38 177.1(3) . . . . ?
C45 C46 N5 C44 -0.1(5) . . . . ?
C45 C46 N5 C38 -177.5(4) . . . . ?
C9 C38 N5 C44 42.5(6) . . . . ?
C9 C38 N5 C46 -140.6(4) . . . . ?
N5 C44 N6 C45 0.4(4) . . . . ?
N5 C44 N6 Zn1 160.7(2) . . . . ?
C46 C45 N6 C44 -0.4(5) . . . . ?
C46 C45 N6 Zn1 -161.0(3) . . . . ?
N8 C47 N7 C48 -0.3(4) . . . . ?
N8 C47 N7 C39 -180.0(3) . . . . ?
C49 C48 N7 C47 0.3(4) . . . . ?
C49 C48 N7 C39 180.0(4) . . . . ?
C14 C39 N7 C47 -39.8(5) . . . . ?
C14 C39 N7 C48 140.6(4) . . . . ?
N7 C47 N8 C49 0.2(4) . . . . ?
N7 C47 N8 Zn1 -165.7(2) . . . . ?
C48 C49 N8 C47 0.0(5) . . . . ?
C48 C49 N8 Zn1 165.2(3) . . . . ?
O17 C78 N11 C64 -17.2(12) . . . . ?
O17 C78 N11 C65 172.2(8) . . . . ?
C9 C10 O1 C28 -104.8(4) . . . . ?
C11 C10 O1 C28 77.3(4) . . . . ?
O2 C28 O1 C10 -96.3(4) . . . . ?
C14 C13 O2 C28 102.6(3) . . . . ?
C18 C13 O2 C28 -78.8(4) . . . . ?
O1 C28 O2 C13 97.6(4) . . . . ?
C16 C15 O3 C31 76.2(4) . . . . ?
C14 C15 O3 C31 -105.2(4) . . . . ?
O4 C31 O3 C15 -95.1(4) . . . . ?
C20 C19 O4 C31 -79.3(4) . . . . ?
C24 C19 O4 C31 102.8(4) . . . . ?
O3 C31 O4 C19 96.4(4) . . . . ?
C22 C23 O5 C34 80.3(4) . . . . ?
C24 C23 O5 C34 -102.8(4) . . . . ?
O6 C34 O5 C23 -94.4(4) . . . . ?
C1 C2 O6 C34 -77.6(4) . . . . ?
C3 C2 O6 C34 106.3(3) . . . . ?
O5 C34 O6 C2 92.6(3) . . . . ?
C5 C4 O7 C25 82.2(4) . . . . ?
C3 C4 O7 C25 -100.6(4) . . . . ?
O8 C25 O7 C4 -93.3(3) . . . . ?
C7 C8 O8 C25 -81.4(4) . . . . ?
C9 C8 O8 C25 102.6(4) . . . . ?
O7 C25 O8 C8 92.5(3) . . . . ?
O10 C53 O11 Zn2 0.9(5) . . . . ?
C54 C53 O11 Zn2 -176.7(2) . . . . ?
O12 C60 O13 Zn1 3.4(5) . . . 2_657 ?
C57 C60 O13 Zn1 -178.5(2) . . . 2_657 ?
C68 N12 C69 O16 -175.4(10) . . . . ?
C67 N12 C69 O16 0.5(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C42 H42 O10 0.93 2.45 3.104(5) 127.5 . yes
C45 H45 O6 0.93 2.52 3.103(4) 120.8 1_655 yes
C45 H45 O12 0.93 2.47 3.135(5) 128.3 2_657 yes
C49 H49 O5 0.93 2.63 3.287(4) 128.0 1_655 yes
C49 H49 O12 0.93 2.58 3.209(5) 125.1 2_657 yes
C51 H51 O10 0.93 2.56 3.201(5) 126.3 . yes

_refine_diff_density_max         1.307
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.069


