# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_kani492_0m
_database_code_depnum_ccdc_archive 'CCDC 1551866'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
#================================================================== 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H144 N8 O24'
_chemical_formula_weight         2226.55

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2021(13)
_cell_length_b                   13.5171(16)
_cell_length_c                   22.158(2)
_cell_angle_alpha                97.286(7)
_cell_angle_beta                 92.829(7)
_cell_angle_gamma                104.793(7)
_cell_volume                     2919.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    6217
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.33

_exptl_crystal_description       plate
_exptl_crystal_colour            bronz
_exptl_crystal_size_min          0.014
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_max          0.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50830
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         28.76
_reflns_number_total             14702
_reflns_number_gt                4497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14702
_refine_ls_number_parameters     803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2471
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.6305(2) 0.78158(18) 0.09463(10) 0.0847(7) Uani 1 1 d . . .
O3 O 0.7458(2) 0.78852(17) 0.21721(11) 0.0840(7) Uani 1 1 d . . .
O7 O -0.1803(2) 0.20526(18) 0.36167(10) 0.0811(7) Uani 1 1 d . . .
O1 O 0.3710(2) 0.65355(18) 0.04202(10) 0.0877(7) Uani 1 1 d . . .
O4 O 0.6328(2) 0.5006(2) 0.33852(11) 0.0993(8) Uani 1 1 d . . .
O5 O 0.4179(2) 0.32160(18) 0.32831(11) 0.0881(7) Uani 1 1 d . . .
N1 N -0.0784(2) 0.2585(2) -0.08905(11) 0.0682(7) Uani 1 1 d . . .
O9 O 0.1680(3) 0.49589(18) 0.26235(12) 0.0926(8) Uani 1 1 d . . .
O8 O -0.0300(3) 0.4105(2) 0.34660(11) 0.1052(9) Uani 1 1 d . . .
O10 O 0.5066(3) 0.2962(2) 0.14050(11) 0.1025(8) Uani 1 1 d . . .
O11 O 0.6210(3) 0.1540(2) 0.20603(12) 0.1038(8) Uani 1 1 d . . .
O12 O 0.4722(2) -0.01129(18) 0.26101(12) 0.0904(7) Uani 1 1 d . . .
C1 C -0.1790(4) 0.2540(3) -0.18096(16) 0.0833(10) Uani 1 1 d . . .
H1 H -0.2344 0.2301 -0.2183 0.100 Uiso 1 1 calc R . .
C2 C -0.0944(3) 0.3513(3) -0.16428(15) 0.0781(10) Uani 1 1 d . . .
H2 H -0.0805 0.4071 -0.1874 0.094 Uiso 1 1 calc R . .
C3 C -0.0327(3) 0.3519(3) -0.10648(14) 0.0659(9) Uani 1 1 d . . .
C4 C 0.0719(3) 0.4329(3) -0.06959(13) 0.0610(8) Uani 1 1 d . . .
C5 C 0.0942(3) 0.5344(3) -0.07621(14) 0.0723(9) Uani 1 1 d . . .
H5 H 0.0391 0.5531 -0.1063 0.087 Uiso 1 1 calc R . .
C6 C 0.1940(3) 0.6108(3) -0.04082(15) 0.0723(9) Uani 1 1 d . . .
H6 H 0.2081 0.6809 -0.0470 0.087 Uiso 1 1 calc R . .
C7 C 0.2722(3) 0.5851(3) 0.00309(14) 0.0679(9) Uani 1 1 d . . .
C8 C 0.4205(4) 0.7544(3) 0.03017(17) 0.0750(10) Uani 1 1 d . . .
H8A H 0.3982 0.7804 -0.0058 0.090 Uiso 1 1 calc R . .
C9 C 0.5126(4) 0.8136(3) 0.08242(16) 0.0807(10) Uani 1 1 d . . .
H9A H 0.5406 0.8868 0.0757 0.097 Uiso 1 1 calc R . .
H9B H 0.4613 0.8108 0.1192 0.097 Uiso 1 1 calc R . .
C10 C 0.6145(4) 0.6974(3) 0.12781(17) 0.0892(11) Uani 1 1 d . . .
H10A H 0.5961 0.6320 0.0992 0.107 Uiso 1 1 calc R . .
H10B H 0.5361 0.6942 0.1528 0.107 Uiso 1 1 calc R . .
C11 C 0.7393(5) 0.7101(3) 0.16768(19) 0.0830(11) Uani 1 1 d . . .
C12 C 0.8557(4) 0.7982(3) 0.26004(19) 0.0945(12) Uani 1 1 d . . .
H12B H 0.9428 0.8441 0.2585 0.113 Uiso 1 1 calc R . .
C13 C 0.8243(4) 0.7310(3) 0.30773(17) 0.0904(11) Uani 1 1 d . . .
H13 H 0.8971 0.7344 0.3371 0.108 Uiso 1 1 calc R . .
C14 C 0.7093(4) 0.6682(3) 0.31396(17) 0.0893(11) Uani 1 1 d . . .
H14 H 0.6368 0.6619 0.2839 0.107 Uiso 1 1 calc R . .
C15 C 0.6806(5) 0.6055(4) 0.36357(19) 0.1078(14) Uani 1 1 d . . .
H15A H 0.6924 0.6316 0.4059 0.129 Uiso 1 1 calc R . .
C16 C 0.6074(5) 0.4379(5) 0.3834(2) 0.130(2) Uani 1 1 d . . .
H16A H 0.6267 0.4609 0.4260 0.156 Uiso 1 1 calc R . .
C17 C 0.5460(5) 0.3303(4) 0.3554(2) 0.1115(16) Uani 1 1 d . . .
H17B H 0.5879 0.2752 0.3559 0.134 Uiso 1 1 calc R . .
C18 C 0.3492(5) 0.2204(3) 0.3032(2) 0.0958(12) Uani 1 1 d . . .
H18A H 0.3645 0.1587 0.3149 0.115 Uiso 1 1 calc R . .
C19 C 0.2484(5) 0.2277(3) 0.2553(2) 0.0935(13) Uani 1 1 d . . .
H19B H 0.2492 0.2880 0.2373 0.112 Uiso 1 1 calc R . .
O6 O 0.1508(2) 0.13204(18) 0.24004(12) 0.0867(7) Uani 1 1 d . . .
C20 C 0.0734(3) 0.1163(3) 0.18649(17) 0.0720(9) Uani 1 1 d . . .
C21 C -0.0089(4) 0.0172(3) 0.16825(19) 0.0778(10) Uani 1 1 d . . .
H22 H -0.0131 -0.0340 0.1943 0.093 Uiso 1 1 calc R . .
C22 C -0.0830(3) -0.0073(3) 0.11409(19) 0.0769(10) Uani 1 1 d . . .
H23 H -0.1379 -0.0760 0.1024 0.092 Uiso 1 1 calc R . .
C23 C -0.0814(3) 0.0647(3) 0.07495(17) 0.0669(9) Uani 1 1 d . . .
C24 C -0.1555(3) 0.0362(3) 0.01511(18) 0.0705(9) Uani 1 1 d . . .
N2 N -0.1493(3) 0.1008(2) -0.02451(14) 0.0732(8) Uani 1 1 d . . .
H4 H -0.1021 0.1660 -0.0185 0.088 Uiso 1 1 calc R . .
C27 C -0.2286(3) 0.0506(3) -0.07739(19) 0.0757(10) Uani 1 1 d . . .
C28 C -0.2373(3) 0.0961(3) -0.12789(18) 0.0786(10) Uani 1 1 d . . .
H28 H -0.2947 0.0554 -0.1620 0.094 Uiso 1 1 calc R . .
C29 C -0.1703(3) 0.1967(3) -0.13461(17) 0.0729(9) Uani 1 1 d . . .
C31 C 0.2526(4) 0.4840(3) 0.00996(15) 0.0818(11) Uani 1 1 d . . .
H30 H 0.3084 0.4652 0.0397 0.098 Uiso 1 1 calc R . .
C30 C 0.1536(3) 0.4096(3) -0.02538(15) 0.0798(10) Uani 1 1 d . . .
H31 H 0.1407 0.3395 -0.0193 0.096 Uiso 1 1 calc R . .
C26 C -0.2859(3) -0.0523(3) -0.0674(2) 0.0887(11) Uani 1 1 d . . .
H32 H -0.3452 -0.1054 -0.0958 0.106 Uiso 1 1 calc R . .
C25 C -0.2417(4) -0.0619(3) -0.0107(2) 0.0875(11) Uani 1 1 d . . .
H33 H -0.2639 -0.1225 0.0083 0.105 Uiso 1 1 calc R . .
C33 C -0.0044(3) 0.1639(3) 0.09460(16) 0.0738(9) Uani 1 1 d . . .
H34 H -0.0037 0.2156 0.0692 0.089 Uiso 1 1 calc R . .
C32 C 0.0715(4) 0.1905(3) 0.14967(17) 0.0761(10) Uani 1 1 d . . .
H35 H 0.1226 0.2600 0.1624 0.091 Uiso 1 1 calc R . .
C42 C 0.3055(6) 0.5299(4) 0.2525(2) 0.1127(16) Uani 1 1 d . . .
H42B H 0.3720 0.5794 0.2799 0.135 Uiso 1 1 calc R . .
C41 C 0.1379(6) 0.5489(4) 0.3169(2) 0.1184(16) Uani 1 1 d . . .
H37A H 0.2019 0.6038 0.3422 0.142 Uiso 1 1 calc R . .
C40 C -0.0009(7) 0.5097(3) 0.3292(2) 0.1154(15) Uani 1 1 d . . .
H40A H -0.0672 0.5474 0.3260 0.138 Uiso 1 1 calc R . .
C39 C -0.0804(4) 0.3312(3) 0.30019(16) 0.0880(11) Uani 1 1 d . . .
H39A H -0.0249 0.3412 0.2649 0.106 Uiso 1 1 calc R . .
H39B H -0.1751 0.3293 0.2868 0.106 Uiso 1 1 calc R . .
C38 C -0.0766(4) 0.2327(3) 0.32209(16) 0.0821(10) Uani 1 1 d . . .
H38A H -0.0895 0.1773 0.2868 0.098 Uiso 1 1 calc R . .
H38B H 0.0132 0.2405 0.3440 0.098 Uiso 1 1 calc R . .
C37 C -0.1816(4) 0.1218(3) 0.38937(15) 0.0722(9) Uani 1 1 d . . .
C64 C -0.0897(4) 0.0650(3) 0.38325(16) 0.0851(10) Uani 1 1 d . . .
H42 H -0.0180 0.0829 0.3576 0.102 Uiso 1 1 calc R . .
C63 C -0.0997(4) -0.0180(3) 0.41393(18) 0.0931(11) Uani 1 1 d . . .
H43 H -0.0337 -0.0563 0.4095 0.112 Uiso 1 1 calc R . .
C34 C -0.2037(5) -0.0477(3) 0.45139(16) 0.0858(11) Uani 1 1 d . . .
C43 C 0.3327(5) 0.4800(3) 0.1952(2) 0.1042(13) Uani 1 1 d . . .
H43A H 0.2728 0.4747 0.1600 0.125 Uiso 1 1 calc R . .
C44 C 0.4368(6) 0.4418(3) 0.1901(2) 0.1040(13) Uani 1 1 d . . .
H52 H 0.4968 0.4483 0.2254 0.125 Uiso 1 1 calc R . .
C45 C 0.4653(7) 0.3900(4) 0.1332(2) 0.1302(18) Uani 1 1 d . . .
H45A H 0.4580 0.4143 0.0951 0.156 Uiso 1 1 calc R . .
C46 C 0.6319(5) 0.3126(4) 0.1701(2) 0.1065(14) Uani 1 1 d . . .
H46A H 0.6837 0.3766 0.1924 0.128 Uiso 1 1 calc R . .
C47 C 0.6739(4) 0.2186(5) 0.1624(2) 0.1087(14) Uani 1 1 d . . .
H47B H 0.7300 0.2017 0.1319 0.130 Uiso 1 1 calc R . .
C48 C 0.6271(4) 0.0566(3) 0.1914(2) 0.1151(15) Uani 1 1 d . . .
H48A H 0.7169 0.0568 0.1763 0.138 Uiso 1 1 calc R . .
H48B H 0.5565 0.0217 0.1578 0.138 Uiso 1 1 calc R . .
C49 C 0.6066(4) -0.0039(3) 0.24433(19) 0.0959(12) Uani 1 1 d . . .
H49A H 0.6191 -0.0737 0.2324 0.115 Uiso 1 1 calc R . .
H49B H 0.6734 0.0318 0.2792 0.115 Uiso 1 1 calc R . .
C50 C 0.4249(4) -0.0691(3) 0.30441(19) 0.0797(10) Uani 1 1 d . . .
C51 C 0.4857(4) -0.1346(3) 0.3287(2) 0.1074(13) Uani 1 1 d . . .
H59 H 0.5716 -0.1406 0.3164 0.129 Uiso 1 1 calc R . .
C52 C 0.4229(6) -0.1930(3) 0.3714(2) 0.1128(16) Uani 1 1 d . . .
H60 H 0.4681 -0.2381 0.3880 0.135 Uiso 1 1 calc R . .
C53 C 0.2974(5) -0.1888(3) 0.39097(19) 0.0919(12) Uani 1 1 d . . .
C36 C -0.2854(4) 0.0943(3) 0.42658(18) 0.0935(11) Uani 1 1 d . . .
H65 H -0.3506 0.1333 0.4312 0.112 Uiso 1 1 calc R . .
C35 C -0.2947(5) 0.0112(4) 0.45676(18) 0.0991(13) Uani 1 1 d . . .
H66 H -0.3666 -0.0064 0.4824 0.119 Uiso 1 1 calc R . .
C66 C 0.2389(4) -0.1210(3) 0.36526(19) 0.0979(12) Uani 1 1 d . . .
H68 H 0.1532 -0.1142 0.3773 0.117 Uiso 1 1 calc R . .
C65 C 0.2997(5) -0.0633(3) 0.3232(2) 0.0933(12) Uani 1 1 d . . .
H69 H 0.2550 -0.0181 0.3065 0.112 Uiso 1 1 calc R . .
C58 C -0.0489(8) -0.3275(4) 0.5170(2) 0.1144(19) Uani 1 1 d . . .
H58 H -0.0714 -0.3807 0.5419 0.137 Uiso 1 1 calc R . .
C57 C 0.0680(7) -0.3183(3) 0.4890(2) 0.1086(16) Uani 1 1 d . . .
C56 C 0.1725(8) -0.3693(4) 0.4947(2) 0.133(2) Uani 1 1 d . . .
H56 H 0.1708 -0.4238 0.5181 0.160 Uiso 1 1 calc R . .
C55 C 0.2730(7) -0.3286(4) 0.4622(2) 0.133(2) Uani 1 1 d . . .
H55A H 0.3568 -0.3465 0.4587 0.159 Uiso 1 1 calc R . .
C54 C 0.2292(6) -0.2522(3) 0.4335(2) 0.1004(15) Uani 1 1 d . . .
C62 C -0.2097(6) -0.1364(4) 0.48233(17) 0.0981(14) Uani 1 1 d . . .
C59 C -0.1381(7) -0.2671(4) 0.51267(19) 0.1084(17) Uani 1 1 d . . .
C61 C -0.3022(5) -0.1853(4) 0.5209(2) 0.1281(17) Uani 1 1 d . . .
H61 H -0.3820 -0.1667 0.5325 0.154 Uiso 1 1 calc R . .
C60 C -0.2561(8) -0.2655(4) 0.5387(2) 0.138(2) Uani 1 1 d . . .
H60A H -0.2994 -0.3120 0.5649 0.166 Uiso 1 1 calc R . .
N3 N -0.1151(6) -0.1865(3) 0.47829(14) 0.0909(12) Uani 1 1 d . . .
N4 N 0.1081(5) -0.2466(2) 0.44873(15) 0.0993(12) Uani 1 1 d . . .
H3 H -0.031(4) -0.185(3) 0.4664(17) 0.092(17) Uiso 1 1 d . . .
H40B H -0.066(4) 0.494(3) 0.286(2) 0.144(17) Uiso 1 1 d . . .
H12A H 0.858(3) 0.866(3) 0.2841(15) 0.107(13) Uiso 1 1 d . . .
H16B H 0.533(5) 0.475(4) 0.408(2) 0.16(2) Uiso 1 1 d . . .
H17A H 0.523(4) 0.304(3) 0.3932(17) 0.117(14) Uiso 1 1 d . . .
H18B H 0.285(4) 0.199(3) 0.3367(17) 0.120(14) Uiso 1 1 d . . .
H15B H 0.781(3) 0.612(2) 0.3847(14) 0.093(11) Uiso 1 1 d . . .
H47A H 0.621(3) 0.147(2) 0.1249(13) 0.076(9) Uiso 1 1 d . . .
H19A H 0.300(4) 0.233(3) 0.2229(16) 0.097(13) Uiso 1 1 d . . .
H8B H 0.483(3) 0.745(2) -0.0081(14) 0.086(10) Uiso 1 1 d . . .
H46B H 0.631(4) 0.323(3) 0.2147(18) 0.110(14) Uiso 1 1 d . . .
H42A H 0.314(3) 0.595(3) 0.2482(14) 0.082(12) Uiso 1 1 d . . .
H45B H 0.566(5) 0.434(4) 0.125(2) 0.18(2) Uiso 1 1 d . . .
H11A H 0.824(3) 0.732(2) 0.1462(13) 0.079(11) Uiso 1 1 d . . .
H11B H 0.743(3) 0.641(3) 0.1851(14) 0.099(11) Uiso 1 1 d . . .
H37B H 0.163(5) 0.640(4) 0.300(2) 0.196(19) 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
O2 C9 1.404(4) . ?
O2 C10 1.410(4) . ?
O3 C12 1.401(4) . ?
O3 C11 1.412(4) . ?
O7 C37 1.349(4) . ?
O7 C38 1.415(4) . ?
O1 C7 1.360(3) . ?
O1 C8 1.391(4) . ?
O4 C16 1.378(4) . ?
O4 C15 1.406(4) . ?
O5 C17 1.381(4) . ?
O5 C18 1.397(4) . ?
N1 C3 1.342(4) . ?
N1 C29 1.374(4) . ?
O9 C42 1.398(5) . ?
O9 C41 1.413(5) . ?
O8 C39 1.364(4) . ?
O8 C40 1.404(4) . ?
O10 C46 1.360(5) . ?
O10 C45 1.459(5) . ?
O11 C48 1.333(4) . ?
O11 C47 1.419(4) . ?
O12 C50 1.346(4) . ?
O12 C49 1.420(4) . ?
C1 C2 1.369(4) . ?
C1 C29 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.448(4) . ?
C4 C5 1.360(4) . ?
C4 C30 1.373(4) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(4) . ?
C6 H6 0.9500 . ?
C7 C31 1.359(4) . ?
C8 C9 1.462(4) . ?
C8 H8A 0.9500 . ?
C8 H8B 1.10(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.474(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 1.00(3) . ?
C11 H11B 1.06(4) . ?
C12 C13 1.474(5) . ?
C12 H12B 0.9500 . ?
C12 H12A 1.00(4) . ?
C13 C14 1.285(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.468(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 1.08(3) . ?
C16 C17 1.470(6) . ?
C16 H16A 0.9500 . ?
C16 H16B 1.14(4) . ?
C17 H17B 0.9500 . ?
C17 H17A 0.97(4) . ?
C18 C19 1.472(5) . ?
C18 H18A 0.9500 . ?
C18 H18B 1.03(4) . ?
C19 O6 1.405(4) . ?
C19 H19B 0.9500 . ?
C19 H19A 0.91(3) . ?
O6 C20 1.354(4) . ?
C20 C32 1.374(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.343(4) . ?
C21 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H23 0.9500 . ?
C23 C33 1.373(4) . ?
C23 C24 1.449(4) . ?
C24 N2 1.307(4) . ?
C24 C25 1.421(4) . ?
N2 C27 1.383(4) . ?
N2 H4 0.8800 . ?
C27 C28 1.353(5) . ?
C27 C26 1.414(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C31 C30 1.359(4) . ?
C31 H30 0.9500 . ?
C30 H31 0.9500 . ?
C26 C25 1.346(5) . ?
C26 H32 0.9500 . ?
C25 H33 0.9500 . ?
C33 C32 1.368(4) . ?
C33 H34 0.9500 . ?
C32 H35 0.9500 . ?
C42 C43 1.434(6) . ?
C42 H42B 0.9500 . ?
C42 H42A 0.87(3) . ?
C41 C40 1.434(6) . ?
C41 H37A 0.9500 . ?
C41 H37B 1.29(5) . ?
C40 H40A 0.9500 . ?
C40 H40B 1.10(4) . ?
C39 C38 1.482(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 C64 1.357(5) . ?
C37 C36 1.380(5) . ?
C64 C63 1.368(5) . ?
C64 H42 0.9500 . ?
C63 C34 1.389(5) . ?
C63 H43 0.9500 . ?
C34 C35 1.369(5) . ?
C34 C62 1.445(6) . ?
C43 C44 1.297(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.442(6) . ?
C44 H52 0.9500 . ?
C45 H45A 0.9500 . ?
C45 H45B 1.09(5) . ?
C46 C47 1.435(6) . ?
C46 H46A 0.9500 . ?
C46 H46B 0.98(4) . ?
C47 H47B 0.9500 . ?
C47 H47A 1.19(3) . ?
C48 C49 1.505(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.351(5) . ?
C50 C65 1.381(5) . ?
C51 C52 1.387(6) . ?
C51 H59 0.9500 . ?
C52 C53 1.384(6) . ?
C52 H60 0.9500 . ?
C53 C66 1.378(5) . ?
C53 C54 1.440(6) . ?
C36 C35 1.364(5) . ?
C36 H65 0.9500 . ?
C35 H66 0.9500 . ?
C66 C65 1.362(5) . ?
C66 H68 0.9500 . ?
C65 H69 0.9500 . ?
C58 C57 1.356(7) . ?
C58 C59 1.377(7) . ?
C58 H58 0.9500 . ?
C57 N4 1.399(6) . ?
C57 C56 1.419(7) . ?
C56 C55 1.326(7) . ?
C56 H56 0.9500 . ?
C55 C54 1.430(6) . ?
C55 H55A 0.9500 . ?
C54 N4 1.315(5) . ?
C62 N3 1.313(6) . ?
C62 C61 1.400(6) . ?
C59 C60 1.364(7) . ?
C59 N3 1.385(5) . ?
C61 C60 1.380(7) . ?
C61 H61 0.9500 . ?
C60 H60A 0.9500 . ?
N3 H3 0.91(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
C9 O2 C10 115.8(3) . . ?
C12 O3 C11 111.9(3) . . ?
C37 O7 C38 116.5(3) . . ?
C7 O1 C8 120.0(3) . . ?
C16 O4 C15 111.6(4) . . ?
C17 O5 C18 113.4(3) . . ?
C3 N1 C29 108.1(3) . . ?
C42 O9 C41 111.5(4) . . ?
C39 O8 C40 115.0(3) . . ?
C46 O10 C45 114.7(4) . . ?
C48 O11 C47 113.3(4) . . ?
C50 O12 C49 119.2(3) . . ?
C2 C1 C29 108.6(3) . . ?
C2 C1 H1 125.7 . . ?
C29 C1 H1 125.7 . . ?
C1 C2 C3 106.2(3) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
N1 C3 C2 109.2(3) . . ?
N1 C3 C4 121.4(3) . . ?
C2 C3 C4 129.2(3) . . ?
C5 C4 C30 116.8(3) . . ?
C5 C4 C3 122.7(3) . . ?
C30 C4 C3 120.5(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C31 C7 O1 115.8(3) . . ?
C31 C7 C6 119.2(3) . . ?
O1 C7 C6 125.1(3) . . ?
O1 C8 C9 108.4(3) . . ?
O1 C8 H8A 125.8 . . ?
C9 C8 H8A 125.8 . . ?
O1 C8 H8B 103.0(15) . . ?
C9 C8 H8B 107.2(15) . . ?
H8A C8 H8B 63.6 . . ?
O2 C9 C8 116.3(3) . . ?
O2 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
O2 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
O2 C10 C11 109.5(3) . . ?
O2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
O3 C11 C10 108.9(3) . . ?
O3 C11 H11A 107.1(17) . . ?
C10 C11 H11A 112.7(17) . . ?
O3 C11 H11B 108.7(18) . . ?
C10 C11 H11B 112.7(17) . . ?
H11A C11 H11B 107(3) . . ?
O3 C12 C13 114.1(3) . . ?
O3 C12 H12B 122.9 . . ?
C13 C12 H12B 122.9 . . ?
O3 C12 H12A 100(2) . . ?
C13 C12 H12A 100(2) . . ?
H12B C12 H12A 71.7 . . ?
C14 C13 C12 127.1(4) . . ?
C14 C13 H13 116.4 . . ?
C12 C13 H13 116.4 . . ?
C13 C14 C15 125.5(4) . . ?
C13 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
O4 C15 C14 109.2(3) . . ?
O4 C15 H15A 125.4 . . ?
C14 C15 H15A 125.4 . . ?
O4 C15 H15B 104.3(17) . . ?
C14 C15 H15B 102.9(17) . . ?
H15A C15 H15B 66.0 . . ?
O4 C16 C17 109.8(4) . . ?
O4 C16 H16A 125.1 . . ?
C17 C16 H16A 125.1 . . ?
O4 C16 H16B 99(2) . . ?
C17 C16 H16B 113(2) . . ?
H16A C16 H16B 61.8 . . ?
O5 C17 C16 109.6(4) . . ?
O5 C17 H17B 125.2 . . ?
C16 C17 H17B 125.2 . . ?
O5 C17 H17A 101(2) . . ?
C16 C17 H17A 96(2) . . ?
H17B C17 H17A 75.2 . . ?
O5 C18 C19 106.8(3) . . ?
O5 C18 H18A 126.6 . . ?
C19 C18 H18A 126.6 . . ?
O5 C18 H18B 101(2) . . ?
C19 C18 H18B 100(2) . . ?
H18A C18 H18B 72.2 . . ?
O6 C19 C18 109.8(3) . . ?
O6 C19 H19B 125.1 . . ?
C18 C19 H19B 125.1 . . ?
O6 C19 H19A 105(2) . . ?
C18 C19 H19A 100(2) . . ?
H19B C19 H19A 67.6 . . ?
C20 O6 C19 117.3(3) . . ?
O6 C20 C32 125.0(3) . . ?
O6 C20 C21 116.5(3) . . ?
C32 C20 C21 118.6(4) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H22 119.7 . . ?
C20 C21 H22 119.7 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H23 119.1 . . ?
C23 C22 H23 119.1 . . ?
C33 C23 C22 117.2(3) . . ?
C33 C23 C24 121.4(3) . . ?
C22 C23 C24 121.3(3) . . ?
N2 C24 C25 109.3(3) . . ?
N2 C24 C23 122.9(3) . . ?
C25 C24 C23 127.8(4) . . ?
C24 N2 C27 109.4(3) . . ?
C24 N2 H4 125.3 . . ?
C27 N2 H4 125.3 . . ?
C28 C27 N2 123.1(3) . . ?
C28 C27 C26 130.3(4) . . ?
N2 C27 C26 106.5(4) . . ?
C27 C28 C29 126.2(3) . . ?
C27 C28 H28 116.9 . . ?
C29 C28 H28 116.9 . . ?
N1 C29 C1 107.8(3) . . ?
N1 C29 C28 120.6(3) . . ?
C1 C29 C28 131.6(4) . . ?
C7 C31 C30 120.5(3) . . ?
C7 C31 H30 119.7 . . ?
C30 C31 H30 119.7 . . ?
C31 C30 C4 121.8(3) . . ?
C31 C30 H31 119.1 . . ?
C4 C30 H31 119.1 . . ?
C25 C26 C27 108.1(3) . . ?
C25 C26 H32 125.9 . . ?
C27 C26 H32 125.9 . . ?
C26 C25 C24 106.8(4) . . ?
C26 C25 H33 126.6 . . ?
C24 C25 H33 126.6 . . ?
C32 C33 C23 121.9(3) . . ?
C32 C33 H34 119.1 . . ?
C23 C33 H34 119.1 . . ?
C33 C32 C20 119.8(3) . . ?
C33 C32 H35 120.1 . . ?
C20 C32 H35 120.1 . . ?
O9 C42 C43 110.8(4) . . ?
O9 C42 H42B 124.6 . . ?
C43 C42 H42B 124.6 . . ?
O9 C42 H42A 102(2) . . ?
C43 C42 H42A 106(2) . . ?
H42B C42 H42A 64.1 . . ?
O9 C41 C40 111.7(4) . . ?
O9 C41 H37A 124.1 . . ?
C40 C41 H37A 124.1 . . ?
O9 C41 H37B 97(2) . . ?
C40 C41 H37B 113(2) . . ?
H37A C41 H37B 62.5 . . ?
O8 C40 C41 113.9(4) . . ?
O8 C40 H40A 123.1 . . ?
C41 C40 H40A 123.1 . . ?
O8 C40 H40B 101(2) . . ?
C41 C40 H40B 109(2) . . ?
H40A C40 H40B 62.1 . . ?
O8 C39 C38 108.8(3) . . ?
O8 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
O8 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O7 C38 C39 110.0(3) . . ?
O7 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
O7 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O7 C37 C64 125.1(3) . . ?
O7 C37 C36 115.9(4) . . ?
C64 C37 C36 119.1(4) . . ?
C37 C64 C63 120.3(4) . . ?
C37 C64 H42 119.9 . . ?
C63 C64 H42 119.9 . . ?
C64 C63 C34 121.8(4) . . ?
C64 C63 H43 119.1 . . ?
C34 C63 H43 119.1 . . ?
C35 C34 C63 116.6(4) . . ?
C35 C34 C62 124.1(5) . . ?
C63 C34 C62 119.4(5) . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 122.9(5) . . ?
C43 C44 H52 118.5 . . ?
C45 C44 H52 118.5 . . ?
C44 C45 O10 112.8(4) . . ?
C44 C45 H45A 123.6 . . ?
O10 C45 H45A 123.6 . . ?
C44 C45 H45B 105(3) . . ?
O10 C45 H45B 95(3) . . ?
H45A C45 H45B 72.1 . . ?
O10 C46 C47 109.5(4) . . ?
O10 C46 H46A 125.3 . . ?
C47 C46 H46A 125.3 . . ?
O10 C46 H46B 113(2) . . ?
C47 C46 H46B 99(2) . . ?
H46A C46 H46B 61.5 . . ?
O11 C47 C46 111.6(4) . . ?
O11 C47 H47B 124.2 . . ?
C46 C47 H47B 124.2 . . ?
O11 C47 H47A 86.2(13) . . ?
C46 C47 H47A 123.0(14) . . ?
H47B C47 H47A 64.8 . . ?
O11 C48 C49 112.8(3) . . ?
O11 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
O11 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O12 C49 C48 107.7(3) . . ?
O12 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
O12 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
O12 C50 C51 126.0(5) . . ?
O12 C50 C65 115.9(3) . . ?
C51 C50 C65 118.0(4) . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 H59 119.9 . . ?
C52 C51 H59 119.9 . . ?
C53 C52 C51 123.0(4) . . ?
C53 C52 H60 118.5 . . ?
C51 C52 H60 118.5 . . ?
C66 C53 C52 115.1(4) . . ?
C66 C53 C54 121.6(5) . . ?
C52 C53 C54 123.3(5) . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H65 119.9 . . ?
C37 C36 H65 119.9 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H66 118.9 . . ?
C34 C35 H66 118.9 . . ?
C65 C66 C53 122.3(4) . . ?
C65 C66 H68 118.8 . . ?
C53 C66 H68 118.8 . . ?
C66 C65 C50 121.5(4) . . ?
C66 C65 H69 119.3 . . ?
C50 C65 H69 119.3 . . ?
C57 C58 C59 126.1(5) . . ?
C57 C58 H58 116.9 . . ?
C59 C58 H58 116.9 . . ?
C58 C57 N4 122.1(6) . . ?
C58 C57 C56 130.6(6) . . ?
N4 C57 C56 107.2(6) . . ?
C55 C56 C57 109.1(5) . . ?
C55 C56 H56 125.5 . . ?
C57 C56 H56 125.5 . . ?
C56 C55 C54 105.7(6) . . ?
C56 C55 H55A 127.1 . . ?
C54 C55 H55A 127.1 . . ?
N4 C54 C55 111.3(5) . . ?
N4 C54 C53 120.2(4) . . ?
C55 C54 C53 128.5(6) . . ?
N3 C62 C61 106.4(5) . . ?
N3 C62 C34 121.4(4) . . ?
C61 C62 C34 132.2(6) . . ?
C60 C59 C58 132.7(6) . . ?
C60 C59 N3 105.2(6) . . ?
C58 C59 N3 122.0(6) . . ?
C60 C61 C62 107.4(5) . . ?
C60 C61 H61 126.3 . . ?
C62 C61 H61 126.3 . . ?
C59 C60 C61 108.8(5) . . ?
C59 C60 H60A 125.6 . . ?
C61 C60 H60A 125.6 . . ?
C62 N3 C59 112.2(5) . . ?
C62 N3 H3 145(3) . . ?
C59 N3 H3 102(2) . . ?
C54 N4 C57 106.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        28.76
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_kani494_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1551867'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
#==================================================================#
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H140 N8 O24 Zn2'
_chemical_formula_weight         2353.26

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'

_symmetry_cell_setting           triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.408(10)
_cell_length_b                   18.785(11)
_cell_length_c                   19.624(8)
_cell_angle_alpha                100.94(5)
_cell_angle_beta                 107.83(5)
_cell_angle_gamma                106.54(4)
_cell_volume                     5901(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      15.25

_exptl_crystal_description       square
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            310713
_diffrn_reflns_av_R_equivalents  0.2157
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         28.58
_reflns_number_total             29539
_reflns_number_gt                11830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+48.0169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29539
_refine_ls_number_parameters     1361
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.3462
_refine_ls_R_factor_gt           0.1840
_refine_ls_wR_factor_ref         0.3937
_refine_ls_wR_factor_gt          0.3056
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O23 O 0.0826 0.0779 0.7382 0.353 Uiso 1 1 d . . .
Zn1 Zn 0.55741(8) 0.83175(7) 0.81911(7) 0.0593(3) Uani 1 1 d . . .
Zn2 Zn 0.43729(8) 0.31532(7) 0.69705(7) 0.0656(4) Uani 1 1 d . . .
N1 N 0.5020(5) 0.7444(5) 0.7233(4) 0.059(2) Uani 1 1 d . . .
N3 N 0.5956(6) 0.7798(5) 0.8947(4) 0.064(2) Uani 1 1 d . . .
N2 N 0.4699(6) 0.8763(6) 0.8077(5) 0.066(2) Uani 1 1 d . . .
N4 N 0.6643(5) 0.9176(5) 0.8509(4) 0.060(2) Uani 1 1 d . . .
O13 O 0.6246(6) 0.2259(5) 0.4895(5) 0.096(3) Uani 1 1 d . . .
N6 N 0.3408(6) 0.2422(5) 0.6067(5) 0.065(2) Uani 1 1 d . . .
O12 O 0.4608(6) 1.0398(5) 0.6037(5) 0.108(3) Uani 1 1 d . . .
N5 N 0.3746(6) 0.3441(5) 0.7579(5) 0.068(2) Uani 1 1 d . . .
O1 O 0.8394(6) 0.6801(5) 0.8144(5) 0.101(3) Uani 1 1 d . . .
N7 N 0.5252(5) 0.2895(5) 0.7612(5) 0.067(2) Uani 1 1 d . . .
O18 O 0.7314(7) 0.5022(6) 1.0204(6) 0.115(3) Uani 1 1 d . . .
C39 C 0.6266(7) 0.9997(6) 0.7737(6) 0.061(3) Uani 1 1 d . . .
O6 O 0.7222(7) 1.1591(5) 1.1086(6) 0.109(3) Uani 1 1 d . . .
N8 N 0.5065(7) 0.3865(5) 0.6575(6) 0.080(3) Uani 1 1 d . . .
O2 O 0.9046(8) 0.6555(8) 0.9581(8) 0.135(4) Uani 1 1 d . . .
C5 C 0.5226(8) 0.6843(6) 0.6994(6) 0.064(3) Uani 1 1 d . . .
C59 C 0.5557(9) 0.7079(8) 0.8955(6) 0.075(3) Uani 1 1 d . . .
C38 C 0.6843(7) 0.9855(7) 0.8347(6) 0.062(3) Uani 1 1 d . . .
C75 C 0.5565(8) 0.2203(6) 0.5043(7) 0.069(3) Uani 1 1 d . . .
C105 C 0.4500(7) 0.2064(7) 0.8203(7) 0.066(3) Uani 1 1 d . . .
O4 O 0.9775(7) 1.0700(8) 1.0987(7) 0.134(4) Uani 1 1 d . . .
C71 C 0.3381(8) 0.2119(6) 0.5374(6) 0.066(3) Uani 1 1 d . . .
C123 C 0.3499(10) 0.4150(7) 0.5908(8) 0.087(4) Uani 1 1 d . . .
H123 H 0.3684 0.4279 0.6439 0.104 Uiso 1 1 calc R . .
C26 C 0.4725(8) 0.9456(7) 0.8436(6) 0.068(3) Uani 1 1 d . . .
C35 C 0.7329(7) 0.9226(8) 0.9081(6) 0.070(3) Uani 1 1 d . . .
C6 C 0.6041(8) 0.6818(6) 0.7283(6) 0.065(3) Uani 1 1 d . . .
O19 O 0.1658(9) 0.3791(7) 0.4373(6) 0.144(4) Uani 1 1 d . . .
O11 O 0.3058(7) 0.9353(6) 0.4220(6) 0.127(4) Uani 1 1 d . . .
C63 C 0.5697(7) 0.9389(6) 0.7095(6) 0.070(3) Uani 1 1 d . . .
H63 H 0.5698 0.8876 0.7052 0.084 Uiso 1 1 calc R . .
C36 C 0.7958(7) 0.9968(8) 0.9265(7) 0.087(4) Uani 1 1 d . . .
H36 H 0.8499 1.0154 0.9634 0.104 Uiso 1 1 calc R . .
C92 C 0.4003(8) 0.3789(6) 0.8317(7) 0.068(3) Uani 1 1 d . . .
C106 C 0.4437(9) 0.2040(7) 0.8881(6) 0.076(3) Uani 1 1 d . . .
H106 H 0.4889 0.2354 0.9336 0.092 Uiso 1 1 calc R . .
C99 C 0.5466(8) 0.4513(6) 0.8595(7) 0.074(3) Uani 1 1 d . . .
H99 H 0.5325 0.4551 0.8099 0.089 Uiso 1 1 calc R . .
C25 C 0.5364(7) 0.9977(7) 0.9129(6) 0.065(3) Uani 1 1 d . . .
C58 C 0.4670(9) 0.6702(8) 0.8580(7) 0.076(3) Uani 1 1 d . . .
C72 C 0.4110(8) 0.2111(6) 0.5254(6) 0.068(3) Uani 1 1 d . . .
C37 C 0.7642(8) 1.0346(8) 0.8824(7) 0.084(4) Uani 1 1 d . . .
H37 H 0.7912 1.0862 0.8832 0.101 Uiso 1 1 calc R . .
C30 C 0.6740(8) 0.7484(6) 0.7537(6) 0.071(3) Uani 1 1 d . . .
H30 H 0.6688 0.7970 0.7521 0.085 Uiso 1 1 calc R . .
C62 C 0.6767(8) 0.7984(8) 0.9337(6) 0.071(3) Uani 1 1 d . . .
C22 C 0.6634(9) 1.1037(8) 1.0468(7) 0.078(3) Uani 1 1 d . . .
C31 C 0.7499(8) 0.7447(7) 0.7809(7) 0.078(3) Uani 1 1 d . . .
H31 H 0.7969 0.7908 0.7967 0.093 Uiso 1 1 calc R . .
C29 C 0.3995(7) 0.8423(8) 0.7426(7) 0.072(3) Uani 1 1 d . . .
C40 C 0.6246(8) 1.0740(7) 0.7764(6) 0.078(4) Uani 1 1 d . . .
H40 H 0.6624 1.1170 0.8189 0.094 Uiso 1 1 calc R . .
O10 O 0.1508 0.8341 0.3357 0.159 Uani 1 1 d . . .
C7 C 0.6153(9) 0.6131(7) 0.7335(6) 0.079(3) Uani 1 1 d . . .
H7 H 0.5686 0.5666 0.7173 0.095 Uiso 1 1 calc R . .
C96 C 0.4765(8) 0.2046(6) 0.5788(6) 0.070(3) Uani 1 1 d . . .
H96 H 0.4714 0.1972 0.6239 0.084 Uiso 1 1 calc R . .
C33 C 0.5845(7) 0.9726(7) 0.9654(7) 0.070(3) Uani 1 1 d . . .
H33 H 0.5746 0.9185 0.9559 0.084 Uiso 1 1 calc R . .
C97 C 0.5478(8) 0.2084(6) 0.5695(6) 0.071(3) Uani 1 1 d . . .
H97 H 0.5909 0.2029 0.6072 0.085 Uiso 1 1 calc R . .
C4 C 0.4537(9) 0.6254(7) 0.6403(7) 0.083(4) Uani 1 1 d . . .
H4 H 0.4512 0.5760 0.6145 0.099 Uiso 1 1 calc R . .
C32 C 0.6463(8) 1.0246(8) 1.0307(6) 0.074(3) Uani 1 1 d . . .
H32 H 0.6779 1.0056 1.0657 0.089 Uiso 1 1 calc R . .
O7 O 0.2176(9) 0.5613(8) 0.7330(8) 0.151(5) Uani 1 1 d . . .
O24 O 0.2366 0.0593 0.8294 0.157 Uani 1 1 d . . .
C68 C 0.2609(7) 0.2365(6) 0.5999(7) 0.071(3) Uani 1 1 d . . .
C88 C 0.6504(10) 0.4728(8) 0.9787(8) 0.086(4) Uani 1 1 d . . .
C128 C 0.5889(10) 0.3980(7) 0.6796(8) 0.084(4) Uani 1 1 d . . .
C42 C 0.5151(8) 1.0245(7) 0.6578(7) 0.081(4) Uani 1 1 d . . .
C64 C 0.5149(8) 0.9505(7) 0.6537(6) 0.079(3) Uani 1 1 d . . .
H64 H 0.4761 0.9077 0.6114 0.094 Uiso 1 1 calc R . .
C91 C 0.4837(8) 0.4145(6) 0.8811(7) 0.071(3) Uani 1 1 d . . .
C60 C 0.6134(10) 0.6791(9) 0.9352(7) 0.089(4) Uani 1 1 d . . .
H60 H 0.6017 0.6292 0.9424 0.106 Uiso 1 1 calc R . .
C2 C 0.4206(8) 0.7256(7) 0.6796(6) 0.075(3) Uani 1 1 d . . .
C74 C 0.4915(8) 0.2250(7) 0.4506(6) 0.075(3) Uani 1 1 d . . .
H74 H 0.4965 0.2317 0.4053 0.090 Uiso 1 1 calc R . .
C104 C 0.5248(8) 0.2525(7) 0.8146(6) 0.074(3) Uani 1 1 d . . .
C9 C 0.7602(9) 0.6759(7) 0.7862(7) 0.079(3) Uani 1 1 d . . .
C98 C 0.6269(9) 0.4816(7) 0.9062(7) 0.081(4) Uani 1 1 d . . .
H98 H 0.6673 0.5088 0.8901 0.097 Uiso 1 1 calc R . .
C27 C 0.4009(9) 0.9576(10) 0.8016(8) 0.099(4) Uani 1 1 d . . .
H27 H 0.3867 1.0018 0.8140 0.119 Uiso 1 1 calc R . .
O15 O 0.8863(11) 0.4499(10) 0.7085(12) 0.178(6) Uani 1 1 d . . .
C122 C 0.2718(11) 0.4058(8) 0.5494(8) 0.097(4) Uani 1 1 d . . .
H122 H 0.2351 0.4110 0.5734 0.116 Uiso 1 1 calc R . .
C124 C 0.4022(11) 0.4054(7) 0.5554(8) 0.090(4) Uani 1 1 d . . .
C73 C 0.4199(8) 0.2204(6) 0.4594(6) 0.071(3) Uani 1 1 d . . .
H73 H 0.3762 0.2236 0.4205 0.085 Uiso 1 1 calc R . .
O5 O 0.8999(9) 1.1941(8) 1.1342(8) 0.157(5) Uani 1 1 d . . .
C3 C 0.3909(8) 0.6535(8) 0.6274(6) 0.084(4) Uani 1 1 d . . .
H3 H 0.3372 0.6279 0.5896 0.101 Uiso 1 1 calc R . .
C24 C 0.5520(9) 1.0777(8) 0.9304(8) 0.087(4) Uani 1 1 d . . .
H24 H 0.5194 1.0975 0.8972 0.104 Uiso 1 1 calc R . .
C95 C 0.2913(9) 0.3141(7) 0.7290(8) 0.079(3) Uani 1 1 d . . .
O16 O 0.8693(8) 0.3363(10) 0.9144(8) 0.155(5) Uani 1 1 d . . .
C94 C 0.2632(9) 0.3333(8) 0.7879(8) 0.090(4) Uani 1 1 d . . .
H94 H 0.2079 0.3210 0.7836 0.108 Uiso 1 1 calc R . .
C100 C 0.6338(8) 0.3717(8) 0.7328(8) 0.090(4) Uani 1 1 d . . .
H100 H 0.6910 0.3883 0.7438 0.108 Uiso 1 1 calc R . .
C101 C 0.6046(8) 0.3234(7) 0.7722(8) 0.076(3) Uani 1 1 d . . .
C107 C 0.3736(10) 0.1575(8) 0.8908(9) 0.093(4) Uani 1 1 d . . .
H107 H 0.3704 0.1576 0.9383 0.112 Uiso 1 1 calc R . .
C55 C 0.2982(12) 0.6000(11) 0.7768(9) 0.100(4) Uani 1 1 d . . .
C70 C 0.2568(9) 0.1852(8) 0.4861(8) 0.093(4) Uani 1 1 d . . .
H70 H 0.2379 0.1611 0.4335 0.112 Uiso 1 1 calc R . .
C8 C 0.6922(9) 0.6103(7) 0.7614(7) 0.085(4) Uani 1 1 d . . .
H8 H 0.6978 0.5620 0.7635 0.102 Uiso 1 1 calc R . .
C125 C 0.4850(10) 0.4102(6) 0.5958(8) 0.086(4) Uani 1 1 d . . .
C28 C 0.3580(9) 0.8949(10) 0.7416(8) 0.099(5) Uani 1 1 d . . .
H28 H 0.3071 0.8867 0.7039 0.118 Uiso 1 1 calc R . .
C41 C 0.5695(9) 1.0863(7) 0.7195(7) 0.086(4) Uani 1 1 d . . .
H41 H 0.5689 1.1372 0.7226 0.103 Uiso 1 1 calc R . .
C93 C 0.3302(9) 0.3717(8) 0.8499(8) 0.092(4) Uani 1 1 d . . .
H93 H 0.3311 0.3913 0.8986 0.110 Uiso 1 1 calc R . .
C127 C 0.6185(11) 0.4312(9) 0.6296(10) 0.113(6) Uani 1 1 d . . .
H127 H 0.6731 0.4457 0.6314 0.136 Uiso 1 1 calc R . .
C67 C 0.2411(8) 0.2681(7) 0.6581(8) 0.078(3) Uani 1 1 d . . .
H67 H 0.1842 0.2558 0.6469 0.094 Uiso 1 1 calc R . .
C57 C 0.4307(10) 0.5905(8) 0.8201(8) 0.087(4) Uani 1 1 d . . .
H57 H 0.4639 0.5597 0.8222 0.105 Uiso 1 1 calc R . .
C129 C 0.3830(9) 0.1575(7) 0.7558(7) 0.084(4) Uani 1 1 d . . .
H129 H 0.3856 0.1562 0.7080 0.101 Uiso 1 1 calc R . .
C56 C 0.3477(11) 0.5561(8) 0.7796(8) 0.101(5) Uani 1 1 d . . .
H56 H 0.3239 0.5019 0.7534 0.122 Uiso 1 1 calc R . .
C61 C 0.6872(10) 0.7352(9) 0.9604(7) 0.092(4) Uani 1 1 d . . .
H61 H 0.7376 0.7333 0.9906 0.110 Uiso 1 1 calc R . .
C43 C 0.4053 0.9761 0.5389 0.114 Uani 1 1 d . . .
H43A H 0.3666 0.9392 0.5531 0.137 Uiso 1 1 calc R . .
H43B H 0.4364 0.9481 0.5193 0.137 Uiso 1 1 calc R . .
C76 C 0.6987(10) 0.2387(10) 0.5476(10) 0.114(5) Uani 1 1 d . . .
H76A H 0.6855 0.2268 0.5904 0.137 Uiso 1 1 calc R . .
H76B H 0.7213 0.2002 0.5300 0.137 Uiso 1 1 calc R . .
O17 O 0.8284(9) 0.4052(11) 1.0393(8) 0.168(6) Uani 1 1 d . . .
C34 C 0.7383(8) 0.8659(9) 0.9436(6) 0.081(4) Uani 1 1 d . . .
H34 H 0.7910 0.8749 0.9790 0.097 Uiso 1 1 calc R . .
C66 C 0.4130(10) 0.7107(8) 0.8552(8) 0.084(4) Uani 1 1 d . . .
H66 H 0.4355 0.7647 0.8822 0.101 Uiso 1 1 calc R . .
C69 C 0.2097(9) 0.1994(8) 0.5240(8) 0.091(4) Uani 1 1 d . . .
H69 H 0.1520 0.1865 0.5028 0.110 Uiso 1 1 calc R . .
C89 C 0.5896(11) 0.4383(8) 1.0009(8) 0.096(4) Uani 1 1 d . . .
H89 H 0.6042 0.4339 1.0503 0.115 Uiso 1 1 calc R . .
C23 C 0.6145(9) 1.1269(8) 0.9958(9) 0.092(4) Uani 1 1 d . . .
H23 H 0.6243 1.1810 1.0063 0.111 Uiso 1 1 calc R . .
C65 C 0.3308(10) 0.6773(11) 0.8160(10) 0.106(5) Uani 1 1 d . . .
H65 H 0.2968 0.7070 0.8160 0.128 Uiso 1 1 calc R . .
C90 C 0.5090(10) 0.4098(8) 0.9551(8) 0.090(4) Uani 1 1 d . . .
H90 H 0.4689 0.3862 0.9733 0.108 Uiso 1 1 calc R . .
C108 C 0.3073(9) 0.1104(9) 0.8265(10) 0.095(4) Uani 1 1 d . . .
C102 C 0.6569(9) 0.3087(9) 0.8333(9) 0.102(5) Uani 1 1 d . . .
H102 H 0.7150 0.3254 0.8512 0.122 Uiso 1 1 calc R . .
O3 O 0.9395(13) 0.7697(13) 1.0992(12) 0.210(8) Uani 1 1 d . . .
C21 C 0.7821(10) 1.1407(10) 1.1583(8) 0.114(5) Uani 1 1 d . . .
H21A H 0.7542 1.0948 1.1711 0.137 Uiso 1 1 calc R . .
H21B H 0.8118 1.1849 1.2053 0.137 Uiso 1 1 calc R . .
C126 C 0.5549(12) 0.4380(8) 0.5796(11) 0.115(6) Uani 1 1 d . . .
H126 H 0.5568 0.4586 0.5393 0.138 Uiso 1 1 calc R . .
C132 C 0.3756(13) 0.3900(8) 0.4783(9) 0.110(6) Uani 1 1 d . . .
H132 H 0.4118 0.3840 0.4539 0.132 Uiso 1 1 calc R . .
C121 C 0.2461(13) 0.3891(10) 0.4725(9) 0.113(5) Uani 1 1 d . . .
C44 C 0.3602(10) 1.0009(9) 0.4813(8) 0.119(5) Uani 1 1 d . . .
H44A H 0.3299 1.0302 0.5005 0.142 Uiso 1 1 calc R . .
H44B H 0.3980 1.0355 0.4645 0.142 Uiso 1 1 calc R . .
C130 C 0.3123(9) 0.1108(8) 0.7602(8) 0.096(4) Uani 1 1 d . . .
H130 H 0.2667 0.0785 0.7153 0.115 Uiso 1 1 calc R . .
O9 O 0.0181 0.6537 0.4470 0.204 Uani 1 1 d . . .
C1 C 0.3766(7) 0.7738(9) 0.6871(7) 0.082(4) Uani 1 1 d . . .
H1 H 0.3236 0.7572 0.6488 0.098 Uiso 1 1 calc R . .
C131 C 0.2998(15) 0.3833(10) 0.4378(10) 0.129(7) Uani 1 1 d . . .
H131 H 0.2829 0.3746 0.3851 0.155 Uiso 1 1 calc R . .
C79 C 0.8928(13) 0.4598(12) 0.6404(16) 0.153(8) Uani 1 1 d . . .
H79A H 0.9247 0.4299 0.6253 0.183 Uiso 1 1 calc R . .
H79B H 0.9223 0.5155 0.6481 0.183 Uiso 1 1 calc R . .
C103 C 0.6068(9) 0.2658(9) 0.8608(8) 0.097(4) Uani 1 1 d . . .
H103 H 0.6233 0.2480 0.9031 0.116 Uiso 1 1 calc R . .
C87 C 0.7619(13) 0.4788(11) 1.0854(9) 0.142(7) Uani 1 1 d . . .
H87A H 0.8123 0.5222 1.1221 0.170 Uiso 1 1 calc R . .
H87B H 0.7208 0.4711 1.1087 0.170 Uiso 1 1 calc R . .
O14 O 0.7731(10) 0.3550(13) 0.5446(13) 0.231(10) Uani 1 1 d . . .
C46 C 0.1984(13) 0.8757(12) 0.3058(10) 0.142(7) Uani 1 1 d . . .
H46A H 0.1924 0.8593 0.2549 0.170 Uiso 1 1 calc R . .
C10 C 0.8549(11) 0.6143(9) 0.8290(11) 0.123(6) Uani 1 1 d . . .
H10C H 0.9127 0.6221 0.8369 0.147 Uiso 1 1 calc R . .
H10D H 0.8196 0.5683 0.7845 0.147 Uiso 1 1 calc R . .
C17 C 1.0338(11) 1.0340(14) 1.1267(13) 0.166(9) Uani 1 1 d . . .
H17A H 1.0466 1.0427 1.1811 0.200 Uiso 1 1 calc R . .
H17B H 1.0855 1.0590 1.1205 0.200 Uiso 1 1 calc R . .
C45 C 0.2601(11) 0.9488(10) 0.3606(9) 0.127(6) Uani 1 1 d . . .
H45A H 0.2963 0.9752 0.3374 0.152 Uiso 1 1 calc R . .
H45B H 0.2327 0.9837 0.3759 0.152 Uiso 1 1 calc R . .
C20 C 0.8435(13) 1.1235(11) 1.1291(11) 0.146(7) Uani 1 1 d . . .
H20A H 0.8720 1.0957 1.1591 0.175 Uiso 1 1 calc R . .
H20B H 0.8155 1.0901 1.0761 0.175 Uiso 1 1 calc R . .
C18 C 1.0088(12) 1.1479(11) 1.1195(11) 0.137(6) Uani 1 1 d . . .
H18A H 1.0544 1.1644 1.1024 0.164 Uiso 1 1 calc R . .
H18B H 1.0321 1.1677 1.1751 0.164 Uiso 1 1 calc R . .
O8 O 0.0820 0.6145 0.6025 0.228 Uani 1 1 d . . .
C80 C 0.9656(17) 0.4775(16) 0.7660(17) 0.187(10) Uani 1 1 d . . .
H80A H 0.9918 0.5346 0.7776 0.225 Uiso 1 1 calc R . .
H80B H 1.0004 0.4525 0.7494 0.225 Uiso 1 1 calc R . .
C11 C 0.8404(13) 0.5990(12) 0.8930(14) 0.143(7) Uani 1 1 d . . .
H11Q H 0.7870 0.6019 0.8911 0.171 Uiso 1 1 calc R . .
H11R H 0.8390 0.5461 0.8938 0.171 Uiso 1 1 calc R . .
C14 C 0.972(2) 0.8158(16) 1.0702(16) 0.186(12) Uani 1 1 d . . .
H14A H 0.9731 0.7993 1.0219 0.224 Uiso 1 1 calc R . .
C19 C 0.9493(12) 1.1853(11) 1.0902(10) 0.135(6) Uani 1 1 d . . .
H19A H 0.9800 1.2374 1.0890 0.162 Uiso 1 1 calc R . .
H19B H 0.9123 1.1536 1.0380 0.162 Uiso 1 1 calc R . .
C16 C 1.0014(13) 0.9473(15) 1.0875(14) 0.153(8) Uani 1 1 d . . .
H16 H 0.9733 0.9320 1.0345 0.183 Uiso 1 1 calc R . .
C83 C 0.9001(13) 0.4104(12) 0.9203(13) 0.153(8) Uani 1 1 d . . .
H83A H 0.9559 0.4345 0.9602 0.184 Uiso 1 1 calc R . .
H83B H 0.8655 0.4373 0.9348 0.184 Uiso 1 1 calc R . .
C82 C 0.9043(14) 0.4205(13) 0.8458(14) 0.157(8) Uani 1 1 d . . .
H82 H 0.8553 0.3903 0.8032 0.188 Uiso 1 1 calc R . .
C12 C 0.8813(16) 0.6447(17) 1.0179(17) 0.200(11) Uani 1 1 d . . .
H12C H 0.8274 0.6501 1.0086 0.240 Uiso 1 1 calc R . .
H12D H 0.8747 0.5911 1.0200 0.240 Uiso 1 1 calc R . .
C54 C 0.1716(14) 0.605(2) 0.7016(16) 0.234(16) Uani 1 1 d . . .
H54A H 0.1384 0.6144 0.7313 0.281 Uiso 1 1 calc R . .
H54B H 0.2108 0.6571 0.7076 0.281 Uiso 1 1 calc R . .
C13 C 0.937(2) 0.697(2) 1.0864(17) 0.210(12) Uani 1 1 d . . .
H13A H 0.9250 0.6772 1.1265 0.252 Uiso 1 1 calc R . .
H13B H 0.9925 0.6980 1.0909 0.252 Uiso 1 1 calc R . .
C15 C 1.0060(17) 0.8941(19) 1.1138(15) 0.173(10) Uani 1 1 d . . .
H15 H 1.0341 0.9065 1.1665 0.208 Uiso 1 1 calc R . .
C47 C 0.0872(14) 0.7688(12) 0.2897(12) 0.195(10) Uani 1 1 d . . .
H47A H 0.1063 0.7328 0.2625 0.234 Uiso 1 1 calc R . .
H47B H 0.0467 0.7814 0.2524 0.234 Uiso 1 1 calc R . .
C85 C 0.8251(14) 0.3278(17) 1.0140(14) 0.186(11) Uani 1 1 d . . .
H85A H 0.8327 0.3063 1.0569 0.223 Uiso 1 1 calc R . .
H85B H 0.7696 0.2958 0.9756 0.223 Uiso 1 1 calc R . .
C110 C 0.130(2) 0.1088(18) 0.7856(19) 0.27(2) Uani 1 1 d . . .
H11A H 0.1092 0.1439 0.8116 0.319 Uiso 1 1 calc R . .
H11B H 0.1688 0.1426 0.7690 0.319 Uiso 1 1 calc R . .
C86 C 0.7791(19) 0.415(2) 1.0747(15) 0.267(19) Uani 1 1 d . . .
H86A H 0.7260 0.3713 1.0472 0.321 Uiso 1 1 calc R . .
H86B H 0.8026 0.4094 1.1249 0.321 Uiso 1 1 calc R . .
C78 C 0.8115(17) 0.4329(17) 0.5809(16) 0.174(10) Uani 1 1 d . . .
H78A H 0.7753 0.4503 0.6028 0.209 Uiso 1 1 calc R . .
H78B H 0.8163 0.4598 0.5428 0.209 Uiso 1 1 calc R . .
C50 C -0.0332(15) 0.6789(15) 0.3990(14) 0.202(11) Uani 1 1 d . . .
H50A H -0.0465 0.7185 0.4287 0.242 Uiso 1 1 calc R . .
H50B H -0.0851 0.6345 0.3674 0.242 Uiso 1 1 calc R . .
C84 C 0.8836(13) 0.3198(15) 0.9830(14) 0.179(9) Uani 1 1 d . . .
H84A H 0.9390 0.3554 1.0193 0.215 Uiso 1 1 calc R . .
H84B H 0.8825 0.2658 0.9754 0.215 Uiso 1 1 calc R . .
C51 C 0.0034(19) 0.640(2) 0.5039(17) 0.260(15) Uani 1 1 d . . .
H51A H -0.0506 0.5974 0.4860 0.312 Uiso 1 1 calc R . .
H51B H 0.0003 0.6871 0.5335 0.312 Uiso 1 1 calc R . .
C81 C 0.9570(17) 0.4588(15) 0.8320(17) 0.189(11) Uani 1 1 d . . .
H81 H 1.0068 0.4839 0.8750 0.226 Uiso 1 1 calc R . .
C48 C 0.0495(15) 0.7323(13) 0.339(2) 0.26(2) Uani 1 1 d . . .
H48A H 0.0936 0.7265 0.3748 0.317 Uiso 1 1 calc R . .
C77 C 0.7535(18) 0.3035(18) 0.572(2) 0.34(3) Uani 1 1 d . . .
H77A H 0.7463 0.3299 0.6166 0.412 Uiso 1 1 calc R . .
H77B H 0.8043 0.2928 0.5917 0.412 Uiso 1 1 calc R . .
O22 O -0.0656 0.0006 0.5743 0.423 Uani 1 1 d . . .
C112 C -0.015(2) 0.0477(18) 0.6361(18) 0.30(2) Uani 1 1 d . . .
H11C H 0.0022 0.0117 0.6626 0.360 Uiso 1 1 calc R . .
H11D H -0.0515 0.0631 0.6583 0.360 Uiso 1 1 calc R . .
C53 C 0.127(2) 0.577(2) 0.6376(16) 0.29(2) Uani 1 1 d . . .
H53A H 0.0888 0.5258 0.6326 0.343 Uiso 1 1 calc R . .
H53B H 0.1612 0.5674 0.6090 0.343 Uiso 1 1 calc R . .
C52 C 0.062(3) 0.620(4) 0.550(2) 0.56(5) Uani 1 1 d . . .
H52A H 0.0518 0.5674 0.5179 0.668 Uiso 1 1 calc R . .
H52B H 0.1128 0.6542 0.5482 0.668 Uiso 1 1 calc R . .
C109 C 0.1847(14) 0.0920(18) 0.8477(12) 0.229(15) Uani 1 1 d . . .
H10A H 0.2180 0.1412 0.8892 0.275 Uiso 1 1 calc R . .
H10B H 0.1505 0.0563 0.8666 0.275 Uiso 1 1 calc R . .
C111 C 0.051(3) 0.110(2) 0.669(4) 0.47(5) Uani 1 1 d . . .
H11E H 0.0400 0.1579 0.6832 0.566 Uiso 1 1 calc R . .
H11F H 0.0872 0.1164 0.6403 0.566 Uiso 1 1 calc R . .
O21 O -0.0758 0.1631 0.3972 0.824 Uani 1 1 d . . .
O20 O 0.0204(14) 0.2384(13) 0.3645(13) 0.298(10) Uiso 1 1 d . . .
C119 C 0.0860 0.2609 0.3471 0.295 Uiso 1 1 d U . .
H11G H 0.0690 0.2324 0.2935 0.354 Uiso 1 1 calc R . .
H11H H 0.1266 0.2419 0.3763 0.354 Uiso 1 1 calc R . .
C114 C -0.143(2) 0.041(2) 0.468(2) 0.249(14) Uiso 1 1 d . . .
H114 H -0.1360 0.0020 0.4351 0.299 Uiso 1 1 calc R . .
C120 C 0.1264 0.3365 0.3564 0.211 Uiso 1 1 d U . .
H12A H 0.0875 0.3591 0.3307 0.253 Uiso 1 1 calc R . .
H12B H 0.1684 0.3409 0.3341 0.253 Uiso 1 1 calc R . .
C49 C 0.002(2) 0.711(2) 0.352(2) 0.225(15) Uiso 1 1 d . . .
H48B H -0.0425 0.7149 0.3142 0.270 Uiso 1 1 calc R . .
C113 C -0.118(2) 0.027(2) 0.527(2) 0.32(2) Uiso 1 1 d . . .
H11I H -0.1709 -0.0051 0.5267 0.388 Uiso 1 1 calc R . .
H11J H -0.1047 0.0790 0.5620 0.388 Uiso 1 1 calc R . .
C117 C -0.0801 0.1377 0.3433 0.305 Uiso 1 1 d U . .
H11K H -0.1097 0.1606 0.3079 0.366 Uiso 1 1 calc R . .
H11L H -0.1123 0.0812 0.3274 0.366 Uiso 1 1 calc R . .
C118 C 0.0156 0.1516 0.3392 0.453 Uiso 1 1 d . . .
H11M H 0.0528 0.1364 0.3769 0.544 Uiso 1 1 calc R . .
H11N H 0.0154 0.1335 0.2883 0.544 Uiso 1 1 calc R . .
C115 C -0.176(3) 0.077(2) 0.419(2) 0.35(2) Uiso 1 1 d . . .
H115 H -0.2294 0.0748 0.4140 0.426 Uiso 1 1 calc R . .
C116 C -0.1488 0.1107 0.3825 0.270 Uiso 1 1 d U . .
H11O H -0.1877 0.1363 0.3638 0.324 Uiso 1 1 calc R . .
H11P H -0.1578 0.0689 0.3382 0.324 Uiso 1 1 calc R . .
H14B H 1.018(7) 0.790(7) 1.076(7) 0.09(4) Uiso 1 1 d . . .
H46B H 0.233(9) 0.841(9) 0.290(9) 0.14(6) 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
O23 C110 0.99(4) . ?
O23 C111 1.60(5) . ?
Zn1 N4 1.981(9) . ?
Zn1 N3 1.988(8) . ?
Zn1 N2 1.992(9) . ?
Zn1 N1 1.993(8) . ?
Zn2 N7 1.967(10) . ?
Zn2 N6 1.986(10) . ?
Zn2 N5 2.002(9) . ?
Zn2 N8 2.010(10) . ?
N1 C5 1.336(13) . ?
N1 C2 1.380(14) . ?
N3 C59 1.347(14) . ?
N3 C62 1.356(14) . ?
N2 C26 1.337(13) . ?
N2 C29 1.389(14) . ?
N4 C38 1.350(13) . ?
N4 C35 1.373(13) . ?
O13 C75 1.354(13) . ?
O13 C76 1.405(16) . ?
N6 C71 1.351(13) . ?
N6 C68 1.406(14) . ?
O12 C42 1.357(14) . ?
O12 C43 1.423(9) . ?
N5 C92 1.338(13) . ?
N5 C95 1.358(15) . ?
O1 C9 1.365(15) . ?
O1 C10 1.405(16) . ?
N7 C101 1.347(13) . ?
N7 C104 1.363(14) . ?
O18 C88 1.346(16) . ?
O18 C87 1.434(17) . ?
C39 C40 1.398(15) . ?
C39 C63 1.398(14) . ?
C39 C38 1.461(15) . ?
O6 C22 1.342(15) . ?
O6 C21 1.403(16) . ?
N8 C125 1.353(16) . ?
N8 C128 1.383(17) . ?
O2 C12 1.40(3) . ?
O2 C11 1.41(2) . ?
C5 C4 1.411(15) . ?
C5 C6 1.452(16) . ?
C59 C60 1.417(16) . ?
C59 C58 1.455(17) . ?
C38 C37 1.396(15) . ?
C75 C74 1.368(15) . ?
C75 C97 1.388(15) . ?
C105 C106 1.379(15) . ?
C105 C129 1.387(16) . ?
C105 C104 1.454(16) . ?
O4 C18 1.339(17) . ?
O4 C17 1.423(19) . ?
C71 C70 1.401(16) . ?
C71 C72 1.436(15) . ?
C123 C122 1.359(18) . ?
C123 C124 1.379(17) . ?
C123 H123 0.9500 . ?
C26 C27 1.429(16) . ?
C26 C25 1.431(16) . ?
C35 C34 1.389(16) . ?
C35 C36 1.430(17) . ?
C6 C7 1.381(15) . ?
C6 C30 1.386(15) . ?
O19 C121 1.365(19) . ?
O19 C120 1.474(12) . ?
O11 C45 1.357(16) . ?
O11 C44 1.384(16) . ?
C63 C64 1.344(15) . ?
C63 H63 0.9500 . ?
C36 C37 1.324(17) . ?
C36 H36 0.9500 . ?
C92 C91 1.414(16) . ?
C92 C93 1.419(16) . ?
C106 C107 1.359(17) . ?
C106 H106 0.9500 . ?
C99 C98 1.357(16) . ?
C99 C91 1.399(15) . ?
C99 H99 0.9500 . ?
C25 C33 1.390(14) . ?
C25 C24 1.399(16) . ?
C58 C57 1.395(17) . ?
C58 C66 1.408(16) . ?
C72 C96 1.388(15) . ?
C72 C73 1.392(14) . ?
C37 H37 0.9500 . ?
C30 C31 1.362(15) . ?
C30 H30 0.9500 . ?
C62 C34 1.373(17) . ?
C62 C61 1.424(16) . ?
C22 C23 1.356(17) . ?
C22 C32 1.378(16) . ?
C31 C9 1.377(16) . ?
C31 H31 0.9500 . ?
C29 C1 1.377(17) . ?
C29 C28 1.409(17) . ?
C40 C41 1.367(16) . ?
C40 H40 0.9500 . ?
O10 C47 1.343(19) . ?
O10 C46 1.349(19) . ?
C7 C8 1.373(17) . ?
C7 H7 0.9500 . ?
C96 C97 1.362(15) . ?
C96 H96 0.9500 . ?
C33 C32 1.376(15) . ?
C33 H33 0.9500 . ?
C97 H97 0.9500 . ?
C4 C3 1.378(17) . ?
C4 H4 0.9500 . ?
C32 H32 0.9500 . ?
O7 C55 1.355(19) . ?
O7 C54 1.44(3) . ?
O24 C109 1.37(3) . ?
O24 C108 1.406(14) . ?
C68 C67 1.382(16) . ?
C68 C69 1.402(16) . ?
C88 C89 1.361(18) . ?
C88 C98 1.412(17) . ?
C128 C100 1.384(18) . ?
C128 C127 1.420(18) . ?
C42 C41 1.370(16) . ?
C42 C64 1.375(15) . ?
C64 H64 0.9500 . ?
C91 C90 1.411(16) . ?
C60 C61 1.332(18) . ?
C60 H60 0.9500 . ?
C2 C3 1.376(16) . ?
C2 C1 1.392(17) . ?
C74 C73 1.361(15) . ?
C74 H74 0.9500 . ?
C104 C103 1.421(16) . ?
C9 C8 1.358(16) . ?
C98 H98 0.9500 . ?
C27 C28 1.331(18) . ?
C27 H27 0.9500 . ?
O15 C80 1.42(3) . ?
O15 C79 1.42(2) . ?
C122 C121 1.378(19) . ?
C122 H122 0.9500 . ?
C124 C132 1.383(18) . ?
C124 C125 1.454(19) . ?
C73 H73 0.9500 . ?
O5 C20 1.396(19) . ?
O5 C19 1.453(19) . ?
C3 H3 0.9500 . ?
C24 C23 1.366(18) . ?
C24 H24 0.9500 . ?
C95 C67 1.355(16) . ?
C95 C94 1.432(16) . ?
O16 C83 1.312(19) . ?
O16 C84 1.40(2) . ?
C94 C93 1.328(17) . ?
C94 H94 0.9500 . ?
C100 C101 1.397(18) . ?
C100 H100 0.9500 . ?
C101 C102 1.418(18) . ?
C107 C108 1.373(18) . ?
C107 H107 0.9500 . ?
C55 C65 1.36(2) . ?
C55 C56 1.388(19) . ?
C70 C69 1.352(17) . ?
C70 H70 0.9500 . ?
C8 H8 0.9500 . ?
C125 C126 1.400(18) . ?
C28 H28 0.9500 . ?
C41 H41 0.9500 . ?
C93 H93 0.9500 . ?
C127 C126 1.33(2) . ?
C127 H127 0.9500 . ?
C67 H67 0.9500 . ?
C57 C56 1.373(19) . ?
C57 H57 0.9500 . ?
C129 C130 1.385(17) . ?
C129 H129 0.9500 . ?
C56 H56 0.9500 . ?
C61 H61 0.9500 . ?
C43 C44 1.426(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C76 C77 1.23(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O17 C86 1.33(2) . ?
O17 C85 1.42(3) . ?
C34 H34 0.9500 . ?
C66 C65 1.356(18) . ?
C66 H66 0.9500 . ?
C69 H69 0.9500 . ?
C89 C90 1.359(18) . ?
C89 H89 0.9500 . ?
C23 H23 0.9500 . ?
C65 H65 0.9500 . ?
C90 H90 0.9500 . ?
C108 C130 1.333(18) . ?
C102 C103 1.355(18) . ?
C102 H102 0.9500 . ?
O3 C14 1.24(2) . ?
O3 C13 1.33(3) . ?
C21 C20 1.50(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C126 H126 0.9500 . ?
C132 C131 1.33(2) . ?
C132 H132 0.9500 . ?
C121 C131 1.38(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C130 H130 0.9500 . ?
O9 C51 1.28(3) . ?
O9 C50 1.372(19) . ?
C1 H1 0.9500 . ?
C131 H131 0.9500 . ?
C79 C78 1.46(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C103 H103 0.9500 . ?
C87 C86 1.31(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O14 C77 1.21(3) . ?
O14 C78 1.36(3) . ?
C46 C45 1.46(2) . ?
C46 H46A 0.9500 . ?
C46 H46B 1.11(14) . ?
C10 C11 1.42(2) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C17 C16 1.51(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C18 C19 1.49(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O8 C52 1.02(3) . ?
O8 C53 1.35(3) . ?
C80 C81 1.45(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C11 H11Q 0.9900 . ?
C11 H11R 0.9900 . ?
C14 C15 1.40(3) . ?
C14 H14A 0.9500 . ?
C14 H14B 1.08(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 C15 1.22(2) . ?
C16 H16 0.9500 . ?
C83 C82 1.53(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C82 C81 1.17(3) . ?
C82 H82 0.9500 . ?
C12 C13 1.38(3) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C54 C53 1.18(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15 0.9500 . ?
C47 C48 1.50(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C85 C84 1.42(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C110 C109 1.47(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C50 C49 1.42(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C51 C52 1.37(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C81 H81 0.9500 . ?
C48 C49 0.98(4) . ?
C48 H48A 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O22 C112 1.25(3) . ?
O22 C113 1.40(4) . ?
C112 C111 1.29(5) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
O21 C117 1.0418(6) . ?
O21 C116 1.3281(9) . ?
O20 C119 1.33(2) . ?
O20 C118 1.58(2) . ?
C119 C120 1.3482(9) . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C114 C113 1.21(4) . ?
C114 C115 1.36(4) . ?
C114 H114 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C49 H48B 0.9500 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C117 C118 1.7353(9) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
C115 C116 1.17(4) . ?
C115 H115 0.9500 . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?

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
C110 O23 C111 125(2) . . ?
N4 Zn1 N3 95.9(4) . . ?
N4 Zn1 N2 108.9(4) . . ?
N3 Zn1 N2 127.2(3) . . ?
N4 Zn1 N1 126.4(3) . . ?
N3 Zn1 N1 102.8(4) . . ?
N2 Zn1 N1 98.6(4) . . ?
N7 Zn2 N6 126.6(4) . . ?
N7 Zn2 N5 107.7(4) . . ?
N6 Zn2 N5 96.8(4) . . ?
N7 Zn2 N8 97.3(4) . . ?
N6 Zn2 N8 105.0(4) . . ?
N5 Zn2 N8 126.5(4) . . ?
C5 N1 C2 107.1(10) . . ?
C5 N1 Zn1 130.2(8) . . ?
C2 N1 Zn1 120.4(8) . . ?
C59 N3 C62 107.5(10) . . ?
C59 N3 Zn1 126.8(8) . . ?
C62 N3 Zn1 121.0(8) . . ?
C26 N2 C29 109.1(10) . . ?
C26 N2 Zn1 130.6(8) . . ?
C29 N2 Zn1 118.3(8) . . ?
C38 N4 C35 106.0(10) . . ?
C38 N4 Zn1 131.3(7) . . ?
C35 N4 Zn1 121.8(8) . . ?
C75 O13 C76 120.0(11) . . ?
C71 N6 C68 107.8(10) . . ?
C71 N6 Zn2 128.3(8) . . ?
C68 N6 Zn2 120.7(7) . . ?
C42 O12 C43 117.0(8) . . ?
C92 N5 C95 108.3(10) . . ?
C92 N5 Zn2 129.9(8) . . ?
C95 N5 Zn2 120.6(8) . . ?
C9 O1 C10 119.1(12) . . ?
C101 N7 C104 105.8(11) . . ?
C101 N7 Zn2 122.8(9) . . ?
C104 N7 Zn2 129.7(8) . . ?
C88 O18 C87 119.4(14) . . ?
C40 C39 C63 116.5(11) . . ?
C40 C39 C38 122.3(10) . . ?
C63 C39 C38 121.2(10) . . ?
C22 O6 C21 120.3(12) . . ?
C125 N8 C128 107.7(12) . . ?
C125 N8 Zn2 130.6(10) . . ?
C128 N8 Zn2 118.8(9) . . ?
C12 O2 C11 105.6(18) . . ?
N1 C5 C4 109.5(11) . . ?
N1 C5 C6 124.9(10) . . ?
C4 C5 C6 125.6(11) . . ?
N3 C59 C60 109.2(13) . . ?
N3 C59 C58 121.5(11) . . ?
C60 C59 C58 129.3(13) . . ?
N4 C38 C37 110.3(11) . . ?
N4 C38 C39 121.4(10) . . ?
C37 C38 C39 128.3(12) . . ?
O13 C75 C74 117.6(11) . . ?
O13 C75 C97 124.2(12) . . ?
C74 C75 C97 118.2(12) . . ?
C106 C105 C129 117.0(11) . . ?
C106 C105 C104 122.9(12) . . ?
C129 C105 C104 120.0(11) . . ?
C18 O4 C17 115.4(16) . . ?
N6 C71 C70 108.6(11) . . ?
N6 C71 C72 121.2(11) . . ?
C70 C71 C72 130.2(12) . . ?
C122 C123 C124 119.8(14) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
N2 C26 C27 108.4(12) . . ?
N2 C26 C25 125.0(10) . . ?
C27 C26 C25 126.6(12) . . ?
N4 C35 C34 125.1(12) . . ?
N4 C35 C36 108.6(11) . . ?
C34 C35 C36 126.3(12) . . ?
C7 C6 C30 117.2(12) . . ?
C7 C6 C5 121.2(11) . . ?
C30 C6 C5 121.5(10) . . ?
C121 O19 C120 116.9(12) . . ?
C45 O11 C44 115.6(12) . . ?
C64 C63 C39 122.1(11) . . ?
C64 C63 H63 119.0 . . ?
C39 C63 H63 119.0 . . ?
C37 C36 C35 106.9(11) . . ?
C37 C36 H36 126.5 . . ?
C35 C36 H36 126.5 . . ?
N5 C92 C91 124.4(10) . . ?
N5 C92 C93 108.1(12) . . ?
C91 C92 C93 127.6(12) . . ?
C107 C106 C105 120.9(13) . . ?
C107 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C98 C99 C91 122.9(12) . . ?
C98 C99 H99 118.6 . . ?
C91 C99 H99 118.6 . . ?
C33 C25 C24 117.2(12) . . ?
C33 C25 C26 123.0(11) . . ?
C24 C25 C26 119.8(11) . . ?
C57 C58 C66 116.0(14) . . ?
C57 C58 C59 120.7(13) . . ?
C66 C58 C59 123.3(13) . . ?
C96 C72 C73 117.0(11) . . ?
C96 C72 C71 122.8(11) . . ?
C73 C72 C71 120.1(11) . . ?
C36 C37 C38 108.1(12) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 H37 126.0 . . ?
C31 C30 C6 120.6(11) . . ?
C31 C30 H30 119.7 . . ?
C6 C30 H30 119.7 . . ?
N3 C62 C34 125.5(11) . . ?
N3 C62 C61 108.5(13) . . ?
C34 C62 C61 125.9(13) . . ?
O6 C22 C23 117.5(13) . . ?
O6 C22 C32 126.2(13) . . ?
C23 C22 C32 116.3(13) . . ?
C30 C31 C9 121.7(12) . . ?
C30 C31 H31 119.2 . . ?
C9 C31 H31 119.2 . . ?
C1 C29 N2 127.6(11) . . ?
C1 C29 C28 126.3(13) . . ?
N2 C29 C28 105.9(12) . . ?
C41 C40 C39 121.7(11) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C47 O10 C46 118.3(14) . . ?
C8 C7 C6 121.6(12) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C97 C96 C72 123.1(11) . . ?
C97 C96 H96 118.5 . . ?
C72 C96 H96 118.5 . . ?
C32 C33 C25 121.2(11) . . ?
C32 C33 H33 119.4 . . ?
C25 C33 H33 119.4 . . ?
C96 C97 C75 119.1(11) . . ?
C96 C97 H97 120.5 . . ?
C75 C97 H97 120.5 . . ?
C3 C4 C5 106.6(11) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
C33 C32 C22 121.6(12) . . ?
C33 C32 H32 119.2 . . ?
C22 C32 H32 119.2 . . ?
C55 O7 C54 117.8(18) . . ?
C109 O24 C108 116.5(13) . . ?
C67 C68 C69 128.5(13) . . ?
C67 C68 N6 124.2(11) . . ?
C69 C68 N6 107.1(11) . . ?
O18 C88 C89 126.3(14) . . ?
O18 C88 C98 116.1(13) . . ?
C89 C88 C98 117.5(14) . . ?
N8 C128 C100 127.5(12) . . ?
N8 C128 C127 107.9(15) . . ?
C100 C128 C127 123.8(16) . . ?
O12 C42 C41 116.9(11) . . ?
O12 C42 C64 122.7(12) . . ?
C41 C42 C64 120.4(12) . . ?
C63 C64 C42 120.0(12) . . ?
C63 C64 H64 120.0 . . ?
C42 C64 H64 120.0 . . ?
C99 C91 C90 115.6(13) . . ?
C99 C91 C92 123.3(11) . . ?
C90 C91 C92 120.9(11) . . ?
C61 C60 C59 107.3(13) . . ?
C61 C60 H60 126.3 . . ?
C59 C60 H60 126.3 . . ?
C3 C2 N1 109.7(13) . . ?
C3 C2 C1 125.9(13) . . ?
N1 C2 C1 124.4(11) . . ?
C73 C74 C75 122.9(11) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 H74 118.6 . . ?
N7 C104 C103 109.7(12) . . ?
N7 C104 C105 123.2(11) . . ?
C103 C104 C105 127.2(13) . . ?
C8 C9 O1 125.9(13) . . ?
C8 C9 C31 118.2(13) . . ?
O1 C9 C31 115.9(12) . . ?
C99 C98 C88 120.0(13) . . ?
C99 C98 H98 120.0 . . ?
C88 C98 H98 120.0 . . ?
C28 C27 C26 106.7(13) . . ?
C28 C27 H27 126.7 . . ?
C26 C27 H27 126.7 . . ?
C80 O15 C79 109.9(19) . . ?
C123 C122 C121 119.7(16) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C123 C124 C132 119.5(17) . . ?
C123 C124 C125 122.7(14) . . ?
C132 C124 C125 117.8(14) . . ?
C74 C73 C72 119.8(11) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C20 O5 C19 113.6(15) . . ?
C2 C3 C4 107.0(12) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C23 C24 C25 119.2(12) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C67 C95 N5 127.2(12) . . ?
C67 C95 C94 123.9(13) . . ?
N5 C95 C94 108.7(12) . . ?
C83 O16 C84 114.8(19) . . ?
C93 C94 C95 106.0(12) . . ?
C93 C94 H94 127.0 . . ?
C95 C94 H94 127.0 . . ?
C128 C100 C101 127.5(13) . . ?
C128 C100 H100 116.2 . . ?
C101 C100 H100 116.2 . . ?
N7 C101 C100 125.3(13) . . ?
N7 C101 C102 111.4(13) . . ?
C100 C101 C102 123.1(13) . . ?
C106 C107 C108 121.4(13) . . ?
C106 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
O7 C55 C65 123.5(16) . . ?
O7 C55 C56 115.9(17) . . ?
C65 C55 C56 120.6(17) . . ?
C69 C70 C71 108.5(12) . . ?
C69 C70 H70 125.8 . . ?
C71 C70 H70 125.8 . . ?
C9 C8 C7 120.7(13) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N8 C125 C126 108.1(16) . . ?
N8 C125 C124 123.6(12) . . ?
C126 C125 C124 128.2(15) . . ?
C27 C28 C29 109.9(13) . . ?
C27 C28 H28 125.1 . . ?
C29 C28 H28 125.1 . . ?
C40 C41 C42 119.4(12) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C94 C93 C92 109.0(12) . . ?
C94 C93 H93 125.5 . . ?
C92 C93 H93 125.5 . . ?
C126 C127 C128 106.7(15) . . ?
C126 C127 H127 126.6 . . ?
C128 C127 H127 126.6 . . ?
C95 C67 C68 129.3(12) . . ?
C95 C67 H67 115.3 . . ?
C68 C67 H67 115.3 . . ?
C56 C57 C58 120.7(14) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C130 C129 C105 120.9(12) . . ?
C130 C129 H129 119.6 . . ?
C105 C129 H129 119.6 . . ?
C57 C56 C55 120.4(15) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C60 C61 C62 107.4(13) . . ?
C60 C61 H61 126.3 . . ?
C62 C61 H61 126.3 . . ?
O12 C43 C44 111.9(7) . . ?
O12 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
O12 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C77 C76 O13 118.8(18) . . ?
C77 C76 H76A 107.6 . . ?
O13 C76 H76A 107.6 . . ?
C77 C76 H76B 107.6 . . ?
O13 C76 H76B 107.6 . . ?
H76A C76 H76B 107.1 . . ?
C86 O17 C85 117(2) . . ?
C62 C34 C35 127.9(11) . . ?
C62 C34 H34 116.0 . . ?
C35 C34 H34 116.0 . . ?
C65 C66 C58 123.8(14) . . ?
C65 C66 H66 118.1 . . ?
C58 C66 H66 118.1 . . ?
C70 C69 C68 108.0(12) . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
C90 C89 C88 122.6(14) . . ?
C90 C89 H89 118.7 . . ?
C88 C89 H89 118.7 . . ?
C22 C23 C24 124.5(13) . . ?
C22 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C66 C65 C55 118.4(16) . . ?
C66 C65 H65 120.8 . . ?
C55 C65 H65 120.8 . . ?
C89 C90 C91 121.2(13) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C130 C108 C107 118.8(14) . . ?
C130 C108 O24 119.8(14) . . ?
C107 C108 O24 121.3(14) . . ?
C103 C102 C101 105.6(13) . . ?
C103 C102 H102 127.2 . . ?
C101 C102 H102 127.2 . . ?
C14 O3 C13 123(2) . . ?
O6 C21 C20 115.0(14) . . ?
O6 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
O6 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C127 C126 C125 109.5(16) . . ?
C127 C126 H126 125.3 . . ?
C125 C126 H126 125.3 . . ?
C131 C132 C124 120.8(17) . . ?
C131 C132 H132 119.6 . . ?
C124 C132 H132 119.6 . . ?
O19 C121 C122 114.0(17) . . ?
O19 C121 C131 125.8(17) . . ?
C122 C121 C131 120.2(18) . . ?
O11 C44 C43 108.0(12) . . ?
O11 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O11 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C108 C130 C129 121.0(14) . . ?
C108 C130 H130 119.5 . . ?
C129 C130 H130 119.5 . . ?
C51 O9 C50 119.0(16) . . ?
C29 C1 C2 128.8(11) . . ?
C29 C1 H1 115.6 . . ?
C2 C1 H1 115.6 . . ?
C132 C131 C121 119.9(17) . . ?
C132 C131 H131 120.1 . . ?
C121 C131 H131 120.1 . . ?
O15 C79 C78 110.6(17) . . ?
O15 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
O15 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C102 C103 C104 107.4(14) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 H103 126.3 . . ?
C86 C87 O18 116.7(17) . . ?
C86 C87 H87A 108.1 . . ?
O18 C87 H87A 108.1 . . ?
C86 C87 H87B 108.1 . . ?
O18 C87 H87B 108.1 . . ?
H87A C87 H87B 107.3 . . ?
C77 O14 C78 127(3) . . ?
O10 C46 C45 112.4(14) . . ?
O10 C46 H46A 123.8 . . ?
C45 C46 H46A 123.8 . . ?
O10 C46 H46B 107(9) . . ?
C45 C46 H46B 105(9) . . ?
H46A C46 H46B 60.2 . . ?
O1 C10 C11 113.4(14) . . ?
O1 C10 H10C 108.9 . . ?
C11 C10 H10C 108.9 . . ?
O1 C10 H10D 108.9 . . ?
C11 C10 H10D 108.9 . . ?
H10C C10 H10D 107.7 . . ?
O4 C17 C16 113.0(18) . . ?
O4 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
O4 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O11 C45 C46 110.6(14) . . ?
O11 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O11 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O5 C20 C21 108.3(16) . . ?
O5 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O5 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O4 C18 C19 115.1(17) . . ?
O4 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
O4 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C52 O8 C53 136(3) . . ?
O15 C80 C81 108(2) . . ?
O15 C80 H80A 110.1 . . ?
C81 C80 H80A 110.1 . . ?
O15 C80 H80B 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O2 C11 C10 108.2(17) . . ?
O2 C11 H11Q 110.1 . . ?
C10 C11 H11Q 110.1 . . ?
O2 C11 H11R 110.1 . . ?
C10 C11 H11R 110.1 . . ?
H11Q C11 H11R 108.4 . . ?
O3 C14 C15 115(3) . . ?
O3 C14 H14A 122.6 . . ?
C15 C14 H14A 122.6 . . ?
O3 C14 H14B 88(7) . . ?
C15 C14 H14B 111(8) . . ?
H14A C14 H14B 72.5 . . ?
O5 C19 C18 114.0(17) . . ?
O5 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
O5 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C15 C16 C17 130(3) . . ?
C15 C16 H16 115.2 . . ?
C17 C16 H16 115.2 . . ?
O16 C83 C82 110.7(19) . . ?
O16 C83 H83A 109.5 . . ?
C82 C83 H83A 109.5 . . ?
O16 C83 H83B 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
C81 C82 C83 132(3) . . ?
C81 C82 H82 114.2 . . ?
C83 C82 H82 114.2 . . ?
C13 C12 O2 113(2) . . ?
C13 C12 H12C 109.0 . . ?
O2 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
O2 C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
C53 C54 O7 116(3) . . ?
C53 C54 H54A 108.3 . . ?
O7 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
O7 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
O3 C13 C12 117(3) . . ?
O3 C13 H13A 108.1 . . ?
C12 C13 H13A 108.1 . . ?
O3 C13 H13B 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C16 C15 C14 123(3) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
O10 C47 C48 106.5(19) . . ?
O10 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O10 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C84 C85 O17 116(2) . . ?
C84 C85 H85A 108.4 . . ?
O17 C85 H85A 108.4 . . ?
C84 C85 H85B 108.4 . . ?
O17 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
O23 C110 C109 136(3) . . ?
O23 C110 H11A 103.1 . . ?
C109 C110 H11A 103.1 . . ?
O23 C110 H11B 103.1 . . ?
C109 C110 H11B 103.1 . . ?
H11A C110 H11B 105.1 . . ?
C87 C86 O17 123(3) . . ?
C87 C86 H86A 106.6 . . ?
O17 C86 H86A 106.6 . . ?
C87 C86 H86B 106.6 . . ?
O17 C86 H86B 106.6 . . ?
H86A C86 H86B 106.6 . . ?
O14 C78 C79 118(2) . . ?
O14 C78 H78A 107.8 . . ?
C79 C78 H78A 107.8 . . ?
O14 C78 H78B 107.8 . . ?
C79 C78 H78B 107.8 . . ?
H78A C78 H78B 107.2 . . ?
O9 C50 C49 112(2) . . ?
O9 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
O9 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
O16 C84 C85 112.9(18) . . ?
O16 C84 H84A 109.0 . . ?
C85 C84 H84A 109.0 . . ?
O16 C84 H84B 109.0 . . ?
C85 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O9 C51 C52 113(3) . . ?
O9 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
O9 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C82 C81 C80 136(3) . . ?
C82 C81 H81 111.9 . . ?
C80 C81 H81 111.9 . . ?
C49 C48 C47 151(4) . . ?
C49 C48 H48A 104.4 . . ?
C47 C48 H48A 104.4 . . ?
O14 C77 C76 134(3) . . ?
O14 C77 H77A 103.7 . . ?
C76 C77 H77A 103.7 . . ?
O14 C77 H77B 103.7 . . ?
C76 C77 H77B 103.7 . . ?
H77A C77 H77B 105.3 . . ?
C112 O22 C113 118(2) . . ?
O22 C112 C111 145(5) . . ?
O22 C112 H11C 100.7 . . ?
C111 C112 H11C 100.7 . . ?
O22 C112 H11D 100.7 . . ?
C111 C112 H11D 100.7 . . ?
H11C C112 H11D 104.4 . . ?
C54 C53 O8 121(4) . . ?
C54 C53 H53A 107.1 . . ?
O8 C53 H53A 107.1 . . ?
C54 C53 H53B 107.1 . . ?
O8 C53 H53B 107.1 . . ?
H53A C53 H53B 106.8 . . ?
O8 C52 C51 141(4) . . ?
O8 C52 H52A 101.8 . . ?
C51 C52 H52A 101.8 . . ?
O8 C52 H52B 101.8 . . ?
C51 C52 H52B 101.8 . . ?
H52A C52 H52B 104.7 . . ?
O24 C109 C110 114.9(17) . . ?
O24 C109 H10A 108.5 . . ?
C110 C109 H10A 108.5 . . ?
O24 C109 H10B 108.5 . . ?
C110 C109 H10B 108.5 . . ?
H10A C109 H10B 107.5 . . ?
C112 C111 O23 91(2) . . ?
C112 C111 H11E 113.4 . . ?
O23 C111 H11E 113.4 . . ?
C112 C111 H11F 113.4 . . ?
O23 C111 H11F 113.4 . . ?
H11E C111 H11F 110.7 . . ?
C117 O21 C116 89.62(7) . . ?
C119 O20 C118 88.5(13) . . ?
O20 C119 C120 121.8(10) . . ?
O20 C119 H11G 106.9 . . ?
C120 C119 H11G 106.9 . . ?
O20 C119 H11H 106.9 . . ?
C120 C119 H11H 106.9 . . ?
H11G C119 H11H 106.7 . . ?
C113 C114 C115 159(5) . . ?
C113 C114 H114 100.7 . . ?
C115 C114 H114 100.7 . . ?
C119 C120 O19 109.0(5) . . ?
C119 C120 H12A 109.9 . . ?
O19 C120 H12A 109.9 . . ?
C119 C120 H12B 109.9 . . ?
O19 C120 H12B 109.9 . . ?
H12A C120 H12B 108.3 . . ?
C48 C49 C50 151(5) . . ?
C48 C49 H48B 104.3 . . ?
C50 C49 H48B 104.3 . . ?
C114 C113 O22 150(4) . . ?
C114 C113 H11I 99.1 . . ?
O22 C113 H11I 99.1 . . ?
C114 C113 H11J 99.1 . . ?
O22 C113 H11J 99.1 . . ?
H11I C113 H11J 104.0 . . ?
O21 C117 C118 112.05(6) . . ?
O21 C117 H11K 109.2 . . ?
C118 C117 H11K 109.2 . . ?
O21 C117 H11L 109.2 . . ?
C118 C117 H11L 109.2 . . ?
H11K C117 H11L 107.9 . . ?
O20 C118 C117 78.4(8) . . ?
O20 C118 H11M 115.5 . . ?
C117 C118 H11M 115.5 . . ?
O20 C118 H11N 115.5 . . ?
C117 C118 H11N 115.5 . . ?
H11M C118 H11N 112.5 . . ?
C116 C115 C114 131(4) . . ?
C116 C115 H115 114.3 . . ?
C114 C115 H115 114.3 . . ?
C115 C116 O21 133(2) . . ?
C115 C116 H11O 104.1 . . ?
O21 C116 H11O 104.1 . . ?
C115 C116 H11P 104.1 . . ?
O21 C116 H11P 104.1 . . ?
H11O C116 H11P 105.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 N1 C5 68.7(10) . . . . ?
N3 Zn1 N1 C5 -38.7(9) . . . . ?
N2 Zn1 N1 C5 -170.1(9) . . . . ?
N4 Zn1 N1 C2 -130.9(8) . . . . ?
N3 Zn1 N1 C2 121.7(8) . . . . ?
N2 Zn1 N1 C2 -9.7(8) . . . . ?
N4 Zn1 N3 C59 -166.9(9) . . . . ?
N2 Zn1 N3 C59 73.9(10) . . . . ?
N1 Zn1 N3 C59 -37.5(9) . . . . ?
N4 Zn1 N3 C62 -14.1(8) . . . . ?
N2 Zn1 N3 C62 -133.3(8) . . . . ?
N1 Zn1 N3 C62 115.3(8) . . . . ?
N4 Zn1 N2 C26 -30.5(9) . . . . ?
N3 Zn1 N2 C26 82.9(10) . . . . ?
N1 Zn1 N2 C26 -163.8(9) . . . . ?
N4 Zn1 N2 C29 131.6(8) . . . . ?
N3 Zn1 N2 C29 -115.0(8) . . . . ?
N1 Zn1 N2 C29 -1.7(8) . . . . ?
N3 Zn1 N4 C38 -166.2(9) . . . . ?
N2 Zn1 N4 C38 -33.5(9) . . . . ?
N1 Zn1 N4 C38 83.1(10) . . . . ?
N3 Zn1 N4 C35 1.4(8) . . . . ?
N2 Zn1 N4 C35 134.1(8) . . . . ?
N1 Zn1 N4 C35 -109.3(8) . . . . ?
N7 Zn2 N6 C71 -75.4(10) . . . . ?
N5 Zn2 N6 C71 166.5(9) . . . . ?
N8 Zn2 N6 C71 35.8(10) . . . . ?
N7 Zn2 N6 C68 127.4(8) . . . . ?
N5 Zn2 N6 C68 9.4(8) . . . . ?
N8 Zn2 N6 C68 -121.3(8) . . . . ?
N7 Zn2 N5 C92 32.0(10) . . . . ?
N6 Zn2 N5 C92 163.9(9) . . . . ?
N8 Zn2 N5 C92 -81.7(11) . . . . ?
N7 Zn2 N5 C95 -133.4(8) . . . . ?
N6 Zn2 N5 C95 -1.5(9) . . . . ?
N8 Zn2 N5 C95 112.8(9) . . . . ?
N6 Zn2 N7 C101 120.5(8) . . . . ?
N5 Zn2 N7 C101 -126.4(8) . . . . ?
N8 Zn2 N7 C101 5.7(9) . . . . ?
N6 Zn2 N7 C104 -76.5(10) . . . . ?
N5 Zn2 N7 C104 36.6(10) . . . . ?
N8 Zn2 N7 C104 168.7(9) . . . . ?
N7 Zn2 N8 C125 160.1(10) . . . . ?
N6 Zn2 N8 C125 29.1(11) . . . . ?
N5 Zn2 N8 C125 -81.4(11) . . . . ?
N7 Zn2 N8 C128 1.7(9) . . . . ?
N6 Zn2 N8 C128 -129.3(8) . . . . ?
N5 Zn2 N8 C128 120.2(8) . . . . ?
C2 N1 C5 C4 -0.8(11) . . . . ?
Zn1 N1 C5 C4 161.7(7) . . . . ?
C2 N1 C5 C6 177.2(10) . . . . ?
Zn1 N1 C5 C6 -20.4(15) . . . . ?
C62 N3 C59 C60 -1.1(12) . . . . ?
Zn1 N3 C59 C60 154.6(8) . . . . ?
C62 N3 C59 C58 -179.7(10) . . . . ?
Zn1 N3 C59 C58 -24.0(14) . . . . ?
C35 N4 C38 C37 -1.7(12) . . . . ?
Zn1 N4 C38 C37 167.3(8) . . . . ?
C35 N4 C38 C39 177.4(9) . . . . ?
Zn1 N4 C38 C39 -13.6(14) . . . . ?
C40 C39 C38 N4 147.9(10) . . . . ?
C63 C39 C38 N4 -31.5(14) . . . . ?
C40 C39 C38 C37 -33.2(17) . . . . ?
C63 C39 C38 C37 147.5(12) . . . . ?
C76 O13 C75 C74 166.0(12) . . . . ?
C76 O13 C75 C97 -15.6(18) . . . . ?
C68 N6 C71 C70 -1.3(12) . . . . ?
Zn2 N6 C71 C70 -160.7(8) . . . . ?
C68 N6 C71 C72 178.4(10) . . . . ?
Zn2 N6 C71 C72 19.0(14) . . . . ?
C29 N2 C26 C27 0.8(12) . . . . ?
Zn1 N2 C26 C27 164.2(8) . . . . ?
C29 N2 C26 C25 -179.7(10) . . . . ?
Zn1 N2 C26 C25 -16.4(15) . . . . ?
C38 N4 C35 C34 177.9(10) . . . . ?
Zn1 N4 C35 C34 7.6(14) . . . . ?
C38 N4 C35 C36 0.3(11) . . . . ?
Zn1 N4 C35 C36 -170.0(7) . . . . ?
N1 C5 C6 C7 145.7(10) . . . . ?
C4 C5 C6 C7 -36.7(16) . . . . ?
N1 C5 C6 C30 -32.7(15) . . . . ?
C4 C5 C6 C30 145.0(11) . . . . ?
C40 C39 C63 C64 -1.0(16) . . . . ?
C38 C39 C63 C64 178.4(11) . . . . ?
N4 C35 C36 C37 1.3(14) . . . . ?
C34 C35 C36 C37 -176.3(12) . . . . ?
C95 N5 C92 C91 177.8(11) . . . . ?
Zn2 N5 C92 C91 11.0(17) . . . . ?
C95 N5 C92 C93 -1.1(13) . . . . ?
Zn2 N5 C92 C93 -167.9(8) . . . . ?
C129 C105 C106 C107 -2.0(17) . . . . ?
C104 C105 C106 C107 -177.1(11) . . . . ?
N2 C26 C25 C33 -26.4(16) . . . . ?
C27 C26 C25 C33 152.9(12) . . . . ?
N2 C26 C25 C24 154.4(11) . . . . ?
C27 C26 C25 C24 -26.3(17) . . . . ?
N3 C59 C58 C57 141.6(11) . . . . ?
C60 C59 C58 C57 -36.7(17) . . . . ?
N3 C59 C58 C66 -36.2(15) . . . . ?
C60 C59 C58 C66 145.6(12) . . . . ?
N6 C71 C72 C96 31.4(16) . . . . ?
C70 C71 C72 C96 -148.9(12) . . . . ?
N6 C71 C72 C73 -145.7(10) . . . . ?
C70 C71 C72 C73 34.0(18) . . . . ?
C35 C36 C37 C38 -2.3(14) . . . . ?
N4 C38 C37 C36 2.6(14) . . . . ?
C39 C38 C37 C36 -176.5(11) . . . . ?
C7 C6 C30 C31 1.3(16) . . . . ?
C5 C6 C30 C31 179.7(10) . . . . ?
C59 N3 C62 C34 177.5(11) . . . . ?
Zn1 N3 C62 C34 20.1(15) . . . . ?
C59 N3 C62 C61 -0.5(12) . . . . ?
Zn1 N3 C62 C61 -157.9(8) . . . . ?
C21 O6 C22 C23 -171.0(13) . . . . ?
C21 O6 C22 C32 10.9(19) . . . . ?
C6 C30 C31 C9 -1.8(18) . . . . ?
C26 N2 C29 C1 174.9(11) . . . . ?
Zn1 N2 C29 C1 9.2(15) . . . . ?
C26 N2 C29 C28 -1.2(12) . . . . ?
Zn1 N2 C29 C28 -166.9(8) . . . . ?
C63 C39 C40 C41 0.4(17) . . . . ?
C38 C39 C40 C41 -179.0(11) . . . . ?
C30 C6 C7 C8 -1.0(17) . . . . ?
C5 C6 C7 C8 -179.4(11) . . . . ?
C73 C72 C96 C97 1.2(16) . . . . ?
C71 C72 C96 C97 -176.0(10) . . . . ?
C24 C25 C33 C32 -1.8(16) . . . . ?
C26 C25 C33 C32 178.9(10) . . . . ?
C72 C96 C97 C75 0.9(17) . . . . ?
O13 C75 C97 C96 179.2(10) . . . . ?
C74 C75 C97 C96 -2.4(16) . . . . ?
N1 C5 C4 C3 2.1(13) . . . . ?
C6 C5 C4 C3 -175.8(10) . . . . ?
C25 C33 C32 C22 -0.4(17) . . . . ?
O6 C22 C32 C33 -179.9(11) . . . . ?
C23 C22 C32 C33 2.0(18) . . . . ?
C71 N6 C68 C67 -173.8(11) . . . . ?
Zn2 N6 C68 C67 -12.5(15) . . . . ?
C71 N6 C68 C69 1.8(12) . . . . ?
Zn2 N6 C68 C69 163.1(8) . . . . ?
C87 O18 C88 C89 18(2) . . . . ?
C87 O18 C88 C98 -164.0(12) . . . . ?
C125 N8 C128 C100 -169.6(12) . . . . ?
Zn2 N8 C128 C100 -6.7(16) . . . . ?
C125 N8 C128 C127 1.0(13) . . . . ?
Zn2 N8 C128 C127 163.9(8) . . . . ?
C43 O12 C42 C41 178.7(10) . . . . ?
C43 O12 C42 C64 -3.6(18) . . . . ?
C39 C63 C64 C42 1.7(19) . . . . ?
O12 C42 C64 C63 -179.3(12) . . . . ?
C41 C42 C64 C63 -2(2) . . . . ?
C98 C99 C91 C90 -0.9(17) . . . . ?
C98 C99 C91 C92 -176.4(11) . . . . ?
N5 C92 C91 C99 32.1(18) . . . . ?
C93 C92 C91 C99 -149.2(12) . . . . ?
N5 C92 C91 C90 -143.1(11) . . . . ?
C93 C92 C91 C90 35.6(18) . . . . ?
N3 C59 C60 C61 2.4(14) . . . . ?
C58 C59 C60 C61 -179.2(11) . . . . ?
C5 N1 C2 C3 -0.9(12) . . . . ?
Zn1 N1 C2 C3 -165.4(7) . . . . ?
C5 N1 C2 C1 -179.7(11) . . . . ?
Zn1 N1 C2 C1 15.8(15) . . . . ?
O13 C75 C74 C73 -179.7(11) . . . . ?
C97 C75 C74 C73 1.7(17) . . . . ?
C101 N7 C104 C103 1.5(12) . . . . ?
Zn2 N7 C104 C103 -163.7(8) . . . . ?
C101 N7 C104 C105 -178.0(10) . . . . ?
Zn2 N7 C104 C105 16.8(16) . . . . ?
C106 C105 C104 N7 -143.9(11) . . . . ?
C129 C105 C104 N7 41.1(16) . . . . ?
C106 C105 C104 C103 36.7(18) . . . . ?
C129 C105 C104 C103 -138.3(13) . . . . ?
C10 O1 C9 C8 -9(2) . . . . ?
C10 O1 C9 C31 173.2(12) . . . . ?
C30 C31 C9 C8 1.8(18) . . . . ?
C30 C31 C9 O1 180.0(11) . . . . ?
C91 C99 C98 C88 3.8(18) . . . . ?
O18 C88 C98 C99 177.6(11) . . . . ?
C89 C88 C98 C99 -4.5(19) . . . . ?
N2 C26 C27 C28 -0.2(15) . . . . ?
C25 C26 C27 C28 -179.6(11) . . . . ?
C124 C123 C122 C121 -2(2) . . . . ?
C122 C123 C124 C132 2.8(19) . . . . ?
C122 C123 C124 C125 -176.6(12) . . . . ?
C75 C74 C73 C72 0.4(18) . . . . ?
C96 C72 C73 C74 -1.8(16) . . . . ?
C71 C72 C73 C74 175.4(10) . . . . ?
N1 C2 C3 C4 2.2(13) . . . . ?
C1 C2 C3 C4 -179.0(11) . . . . ?
C5 C4 C3 C2 -2.6(13) . . . . ?
C33 C25 C24 C23 2.3(17) . . . . ?
C26 C25 C24 C23 -178.4(11) . . . . ?
C92 N5 C95 C67 -173.2(12) . . . . ?
Zn2 N5 C95 C67 -4.9(17) . . . . ?
C92 N5 C95 C94 1.8(13) . . . . ?
Zn2 N5 C95 C94 170.1(8) . . . . ?
C67 C95 C94 C93 173.4(13) . . . . ?
N5 C95 C94 C93 -1.8(15) . . . . ?
N8 C128 C100 C101 5(2) . . . . ?
C127 C128 C100 C101 -164.6(13) . . . . ?
C104 N7 C101 C100 -175.9(11) . . . . ?
Zn2 N7 C101 C100 -9.4(16) . . . . ?
C104 N7 C101 C102 -0.1(13) . . . . ?
Zn2 N7 C101 C102 166.4(8) . . . . ?
C128 C100 C101 N7 5(2) . . . . ?
C128 C100 C101 C102 -170.7(12) . . . . ?
C105 C106 C107 C108 1.0(19) . . . . ?
C54 O7 C55 C65 26(3) . . . . ?
C54 O7 C55 C56 -153.3(19) . . . . ?
N6 C71 C70 C69 0.3(15) . . . . ?
C72 C71 C70 C69 -179.4(12) . . . . ?
O1 C9 C8 C7 -179.4(12) . . . . ?
C31 C9 C8 C7 -1.4(18) . . . . ?
C6 C7 C8 C9 1.0(19) . . . . ?
C128 N8 C125 C126 -1.0(13) . . . . ?
Zn2 N8 C125 C126 -161.2(9) . . . . ?
C128 N8 C125 C124 178.6(11) . . . . ?
Zn2 N8 C125 C124 18.4(17) . . . . ?
C123 C124 C125 N8 33.7(18) . . . . ?
C132 C124 C125 N8 -145.7(12) . . . . ?
C123 C124 C125 C126 -146.8(13) . . . . ?
C132 C124 C125 C126 34(2) . . . . ?
C26 C27 C28 C29 -0.5(16) . . . . ?
C1 C29 C28 C27 -175.1(13) . . . . ?
N2 C29 C28 C27 1.1(15) . . . . ?
C39 C40 C41 C42 -0.4(19) . . . . ?
O12 C42 C41 C40 178.8(12) . . . . ?
C64 C42 C41 C40 1(2) . . . . ?
C95 C94 C93 C92 1.1(15) . . . . ?
N5 C92 C93 C94 0.0(15) . . . . ?
C91 C92 C93 C94 -178.9(12) . . . . ?
N8 C128 C127 C126 -0.6(17) . . . . ?
C100 C128 C127 C126 170.5(14) . . . . ?
N5 C95 C67 C68 4(2) . . . . ?
C94 C95 C67 C68 -169.8(12) . . . . ?
C69 C68 C67 C95 -169.0(13) . . . . ?
N6 C68 C67 C95 6(2) . . . . ?
C66 C58 C57 C56 3.2(17) . . . . ?
C59 C58 C57 C56 -174.7(11) . . . . ?
C106 C105 C129 C130 2.0(18) . . . . ?
C104 C105 C129 C130 177.4(12) . . . . ?
C58 C57 C56 C55 -1(2) . . . . ?
O7 C55 C56 C57 177.5(13) . . . . ?
C65 C55 C56 C57 -2(2) . . . . ?
C59 C60 C61 C62 -2.6(14) . . . . ?
N3 C62 C61 C60 2.0(14) . . . . ?
C34 C62 C61 C60 -176.0(12) . . . . ?
C42 O12 C43 C44 -171.0(11) . . . . ?
C75 O13 C76 C77 -106(3) . . . . ?
N3 C62 C34 C35 -10(2) . . . . ?
C61 C62 C34 C35 167.6(12) . . . . ?
N4 C35 C34 C62 -6(2) . . . . ?
C36 C35 C34 C62 171.4(12) . . . . ?
C57 C58 C66 C65 -2.6(17) . . . . ?
C59 C58 C66 C65 175.2(12) . . . . ?
C71 C70 C69 C68 0.8(16) . . . . ?
C67 C68 C69 C70 173.7(12) . . . . ?
N6 C68 C69 C70 -1.6(15) . . . . ?
O18 C88 C89 C90 -179.8(13) . . . . ?
C98 C88 C89 C90 3(2) . . . . ?
O6 C22 C23 C24 -179.8(12) . . . . ?
C32 C22 C23 C24 -2(2) . . . . ?
C25 C24 C23 C22 -1(2) . . . . ?
C58 C66 C65 C55 0(2) . . . . ?
O7 C55 C65 C66 -176.9(13) . . . . ?
C56 C55 C65 C66 3(2) . . . . ?
C88 C89 C90 C91 0(2) . . . . ?
C99 C91 C90 C89 -1.1(18) . . . . ?
C92 C91 C90 C89 174.5(12) . . . . ?
C106 C107 C108 C130 0(2) . . . . ?
C106 C107 C108 O24 176.6(10) . . . . ?
C109 O24 C108 C130 -106.4(17) . . . . ?
C109 O24 C108 C107 77.0(17) . . . . ?
N7 C101 C102 C103 -1.4(15) . . . . ?
C100 C101 C102 C103 174.5(12) . . . . ?
C22 O6 C21 C20 70.9(19) . . . . ?
C128 C127 C126 C125 0.0(19) . . . . ?
N8 C125 C126 C127 0.6(17) . . . . ?
C124 C125 C126 C127 -178.9(14) . . . . ?
C123 C124 C132 C131 -1(2) . . . . ?
C125 C124 C132 C131 178.7(14) . . . . ?
C120 O19 C121 C122 -160.2(11) . . . . ?
C120 O19 C121 C131 19(2) . . . . ?
C123 C122 C121 O19 178.2(13) . . . . ?
C123 C122 C121 C131 -1(2) . . . . ?
C45 O11 C44 C43 -177.2(13) . . . . ?
O12 C43 C44 O11 -177.7(10) . . . . ?
C107 C108 C130 C129 0(2) . . . . ?
O24 C108 C130 C129 -176.5(11) . . . . ?
C105 C129 C130 C108 -1(2) . . . . ?
N2 C29 C1 C2 -6(2) . . . . ?
C28 C29 C1 C2 169.7(13) . . . . ?
C3 C2 C1 C29 172.4(12) . . . . ?
N1 C2 C1 C29 -9(2) . . . . ?
C124 C132 C131 C121 -2(3) . . . . ?
O19 C121 C131 C132 -176.2(16) . . . . ?
C122 C121 C131 C132 3(3) . . . . ?
C80 O15 C79 C78 -179(2) . . . . ?
C101 C102 C103 C104 2.3(15) . . . . ?
N7 C104 C103 C102 -2.5(15) . . . . ?
C105 C104 C103 C102 177.0(12) . . . . ?
C88 O18 C87 C86 87(3) . . . . ?
C47 O10 C46 C45 174.5(17) . . . . ?
C9 O1 C10 C11 -73(2) . . . . ?
C18 O4 C17 C16 -166.4(17) . . . . ?
C44 O11 C45 C46 -173.0(16) . . . . ?
O10 C46 C45 O11 55(2) . . . . ?
C19 O5 C20 C21 -164.6(15) . . . . ?
O6 C21 C20 O5 77(2) . . . . ?
C17 O4 C18 C19 -179.7(17) . . . . ?
C79 O15 C80 C81 -173.9(18) . . . . ?
C12 O2 C11 C10 171.7(18) . . . . ?
O1 C10 C11 O2 -73(2) . . . . ?
C13 O3 C14 C15 -149(3) . . . . ?
C20 O5 C19 C18 -69(2) . . . . ?
O4 C18 C19 O5 83(2) . . . . ?
O4 C17 C16 C15 -138(3) . . . . ?
C84 O16 C83 C82 163.1(17) . . . . ?
O16 C83 C82 C81 -133(3) . . . . ?
C11 O2 C12 C13 -179(3) . . . . ?
C55 O7 C54 C53 135(4) . . . . ?
C14 O3 C13 C12 -76(4) . . . . ?
O2 C12 C13 O3 73(4) . . . . ?
C17 C16 C15 C14 179(2) . . . . ?
O3 C14 C15 C16 -141(3) . . . . ?
C46 O10 C47 C48 176.1(17) . . . . ?
C86 O17 C85 C84 -174(2) . . . . ?
C111 O23 C110 C109 -160(3) . . . . ?
O18 C87 C86 O17 53(4) . . . . ?
C85 O17 C86 C87 -164(3) . . . . ?
C77 O14 C78 C79 61(4) . . . . ?
O15 C79 C78 O14 -81(3) . . . . ?
C51 O9 C50 C49 164(3) . . . . ?
C83 O16 C84 C85 85(3) . . . . ?
O17 C85 C84 O16 -68(3) . . . . ?
C50 O9 C51 C52 -176(4) . . . . ?
C83 C82 C81 C80 -174(3) . . . . ?
O15 C80 C81 C82 11(4) . . . . ?
O10 C47 C48 C49 125(8) . . . . ?
C78 O14 C77 C76 151(4) . . . . ?
O13 C76 C77 O14 -29(7) . . . . ?
C113 O22 C112 C111 -68(8) . . . . ?
O7 C54 C53 O8 -179(2) . . . . ?
C52 O8 C53 C54 145(6) . . . . ?
C53 O8 C52 C51 161(7) . . . . ?
O9 C51 C52 O8 164(8) . . . . ?
C108 O24 C109 C110 80(3) . . . . ?
O23 C110 C109 O24 69(4) . . . . ?
O22 C112 C111 O23 -145(6) . . . . ?
C110 O23 C111 C112 -171(3) . . . . ?
C118 O20 C119 C120 -179.41(19) . . . . ?
O20 C119 C120 O19 67.1(13) . . . . ?
C121 O19 C120 C119 95.5(12) . . . . ?
C47 C48 C49 C50 -177(5) . . . . ?
O9 C50 C49 C48 -14(11) . . . . ?
C115 C114 C113 O22 -149(9) . . . . ?
C112 O22 C113 C114 118(8) . . . . ?
C116 O21 C117 C118 -152.50(2) . . . . ?
C119 O20 C118 C117 -165.5(11) . . . . ?
O21 C117 C118 O20 -61.0(8) . . . . ?
C113 C114 C115 C116 118(12) . . . . ?
C114 C115 C116 O21 -44(6) . . . . ?
C117 O21 C116 C115 142(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.102
