 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum        'C164 H312 N16 O19 Zn8' 
_chemical_formula_weight          3335.24

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 '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'
 '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/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    17.0950(3)
_cell_length_b                    14.3390(2)
_cell_length_c                    38.3640(6)
_cell_angle_alpha                 90
_cell_angle_beta                  106.2330(10)
_cell_angle_gamma                 90
_cell_volume                      9029.1(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     20805
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.227          
_exptl_crystal_F_000              3600
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     1.105
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.809
_exptl_absorpt_correction_T_max   0.936
_exptl_absorpt_process_details    'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type   'Nonius Kappa-CCD'
_diffrn_measurement_method        'area detector ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             38500
_diffrn_reflns_av_unetI/netI      0.0395
_diffrn_reflns_av_R_equivalents   0.0346
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -49
_diffrn_reflns_limit_l_max        49
_diffrn_reflns_theta_min          3.047
_diffrn_reflns_theta_max          27.494
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              20579
_reflns_number_gt                 16700
_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        'Collect (Nonius B.V. 1998)'
_computing_cell_refinement        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_reduction         'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0635P)²+19.5259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          20579
_refine_ls_number_parameters      982
_refine_ls_number_restraints      104
_refine_ls_R_factor_all           0.0754
_refine_ls_R_factor_gt            0.0579
_refine_ls_wR_factor_ref          0.1523
_refine_ls_wR_factor_gt           0.1435
_refine_ls_goodness_of_fit_ref    1.033
_refine_ls_restrained_S_all       1.041
_refine_ls_shift/su_max           0.002
_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
C1 C 0.8802(2) 0.8371(2) 0.35908(9) 0.0337(7) Uani 1 1 d . . . . .
H1A H 0.925810 0.804281 0.353166 0.040 Uiso 1 1 calc R U . . .
H1B H 0.853485 0.876912 0.338045 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9156(2) 0.9006(3) 0.39222(10) 0.0425(8) Uani 1 1 d . . . . .
H2A H 0.872639 0.941484 0.395872 0.064 Uiso 1 1 calc R U . . .
H2B H 0.959675 0.938621 0.387943 0.064 Uiso 1 1 calc R U . . .
H2C H 0.937037 0.862069 0.413892 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5220(2) 0.7756(3) 0.32530(9) 0.0357(7) Uani 1 1 d . . . . .
H3A H 0.474727 0.732722 0.318904 0.043 Uiso 1 1 calc R U . . .
H3B H 0.501508 0.837533 0.330053 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5550(2) 0.7844(3) 0.29214(9) 0.0424(9) Uani 1 1 d . . . . .
H4A H 0.603301 0.824568 0.298187 0.064 Uiso 1 1 calc R U . . .
H4B H 0.513038 0.811882 0.271901 0.064 Uiso 1 1 calc R U . . .
H4C H 0.569632 0.722530 0.285157 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8862(2) 0.6822(3) 0.50449(9) 0.0348(7) Uani 1 1 d . . . . .
H5A H 0.938940 0.714052 0.507085 0.042 Uiso 1 1 calc R U . . .
H5B H 0.864021 0.705878 0.524019 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9032(2) 0.5776(3) 0.51092(10) 0.0424(8) Uani 1 1 d . . . . .
H6A H 0.851994 0.544794 0.509218 0.064 Uiso 1 1 calc R U . . .
H6B H 0.940822 0.568066 0.535120 0.064 Uiso 1 1 calc R U . . .
H6C H 0.927664 0.553170 0.492525 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6163(2) 0.4365(2) 0.42012(10) 0.0370(8) Uani 1 1 d . . . . .
H7A H 0.618221 0.382980 0.404106 0.044 Uiso 1 1 calc R U . . .
H7B H 0.635518 0.413743 0.445442 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5268(2) 0.4650(3) 0.41309(10) 0.0391(8) Uani 1 1 d . . . . .
H8A H 0.522690 0.516151 0.429410 0.059 Uiso 1 1 calc R U . . .
H8B H 0.495188 0.411496 0.417524 0.059 Uiso 1 1 calc R U . . .
H8C H 0.505343 0.485420 0.387840 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7245(2) 0.8680(2) 0.40966(8) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.7920(2) 0.9284(2) 0.46904(9) 0.0334(7) Uani 1 1 d . . . . .
H10 H 0.784818 0.989007 0.455596 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8800(2) 0.9232(3) 0.49276(10) 0.0441(9) Uani 1 1 d . . . . .
H11A H 0.917382 0.928821 0.477273 0.053 Uiso 1 1 calc R U . . .
H11B H 0.889586 0.861756 0.505010 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8987(3) 1.0009(3) 0.52147(11) 0.0476(9) Uani 1 1 d . . . . .
H12A H 0.955309 0.994075 0.537018 0.057 Uiso 1 1 calc R U . . .
H12B H 0.893966 1.062280 0.509245 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8408(3) 0.9971(3) 0.54474(10) 0.0514(10) Uani 1 1 d . . . . .
H13A H 0.852805 1.049226 0.562381 0.062 Uiso 1 1 calc R U . . .
H13B H 0.848736 0.937915 0.558549 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7527(3) 1.0040(4) 0.52142(12) 0.0592(12) Uani 1 1 d . . . . .
H14A H 0.743518 1.065735 0.509411 0.071 Uiso 1 1 calc R U . . .
H14B H 0.715693 0.998323 0.537060 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7334(2) 0.9271(3) 0.49257(10) 0.0431(9) Uani 1 1 d . . . . .
H15A H 0.736652 0.865639 0.504669 0.052 Uiso 1 1 calc R U . . .
H15B H 0.677024 0.935281 0.476916 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6493(2) 0.9755(2) 0.36076(9) 0.0352(7) Uani 1 1 d . . . . .
H16 H 0.629048 0.917080 0.346958 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5768(3) 1.0399(3) 0.35654(12) 0.0472(9) Uani 1 1 d . . . . .
H17A H 0.594427 1.097378 0.370892 0.057 Uiso 1 1 calc R U . . .
H17B H 0.535188 1.008738 0.365947 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5397(3) 1.0654(3) 0.31651(12) 0.0549(11) Uani 1 1 d . . . . .
H18A H 0.519011 1.008307 0.302458 0.066 Uiso 1 1 calc R U . . .
H18B H 0.493215 1.108323 0.314251 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6028(3) 1.1119(3) 0.30096(11) 0.0470(9) Uani 1 1 d . . . . .
H19A H 0.578058 1.126529 0.274990 0.056 Uiso 1 1 calc R U . . .
H19B H 0.621145 1.171086 0.313966 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6751(3) 1.0479(3) 0.30485(10) 0.0468(9) Uani 1 1 d . . . . .
H20A H 0.717111 1.080213 0.296027 0.056 Uiso 1 1 calc R U . . .
H20B H 0.657682 0.991634 0.289710 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7118(2) 1.0187(3) 0.34443(10) 0.0400(8) Uani 1 1 d . . . . .
H21A H 0.756141 0.973203 0.345780 0.048 Uiso 1 1 calc R U . . .
H21B H 0.735942 1.074076 0.358885 0.048 Uiso 1 1 calc R U . . .
C22 C 0.68529(19) 0.5914(2) 0.33726(8) 0.0279(6) Uani 1 1 d . . . . .
C23 C 0.7648(2) 0.6282(3) 0.29606(8) 0.0332(7) Uani 1 1 d . . . . .
H23 H 0.722661 0.587717 0.279616 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7694(3) 0.7193(3) 0.27646(10) 0.0451(9) Uani 1 1 d . . . . .
H24A H 0.808739 0.761750 0.292812 0.054 Uiso 1 1 calc R U . . .
H24B H 0.715316 0.749948 0.269845 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7962(3) 0.7015(4) 0.24194(11) 0.0543(11) Uani 1 1 d . . . . .
H25A H 0.754420 0.663267 0.224803 0.065 Uiso 1 1 calc R U . . .
H25B H 0.800379 0.761774 0.230001 0.065 Uiso 1 1 calc R U . . .
C26 C 0.8770(3) 0.6521(3) 0.25043(12) 0.0546(11) Uani 1 1 d . . . . .
H26A H 0.919884 0.692765 0.265635 0.066 Uiso 1 1 calc R U . . .
H26B H 0.891050 0.638884 0.227583 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8737(3) 0.5607(4) 0.27048(12) 0.0578(11) Uani 1 1 d . . . . .
H27A H 0.928366 0.531579 0.277475 0.069 Uiso 1 1 calc R U . . .
H27B H 0.835548 0.517084 0.254152 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8455(2) 0.5779(3) 0.30474(10) 0.0461(9) Uani 1 1 d . . . . .
H28A H 0.840455 0.517406 0.316327 0.055 Uiso 1 1 calc R U . . .
H28B H 0.887100 0.615466 0.322256 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5741(2) 0.4761(2) 0.32098(9) 0.0328(7) Uani 1 1 d . . . . .
H29 H 0.570951 0.485653 0.346380 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5674(3) 0.3729(3) 0.31292(13) 0.0494(10) Uani 1 1 d . . . . .
H30A H 0.612784 0.339729 0.330210 0.059 Uiso 1 1 calc R U . . .
H30B H 0.571931 0.361769 0.288085 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4855(3) 0.3343(3) 0.31605(15) 0.0604(12) Uani 1 1 d . . . . .
H31A H 0.480840 0.267764 0.308918 0.072 Uiso 1 1 calc R U . . .
H31B H 0.484238 0.338286 0.341653 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4130(3) 0.3877(4) 0.29215(12) 0.0580(12) Uani 1 1 d . . . . .
H32A H 0.409118 0.375668 0.266314 0.070 Uiso 1 1 calc R U . . .
H32B H 0.362240 0.364760 0.296853 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4206(3) 0.4900(3) 0.29919(12) 0.0528(10) Uani 1 1 d . . . . .
H33A H 0.417276 0.502918 0.324084 0.063 Uiso 1 1 calc R U . . .
H33B H 0.375001 0.522776 0.281906 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5015(2) 0.5266(3) 0.29506(11) 0.0499(10) Uani 1 1 d . . . . .
H34A H 0.505660 0.594289 0.300258 0.060 Uiso 1 1 calc R U . . .
H34B H 0.503226 0.517295 0.269715 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8618(2) 0.5737(2) 0.41195(9) 0.0311(7) Uani 1 1 d . . . . .
C36 C 0.8410(2) 0.4081(2) 0.41828(10) 0.0389(8) Uani 1 1 d . . . . .
H36 H 0.901434 0.406722 0.422422 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8002(2) 0.3598(3) 0.38195(10) 0.0407(8) Uani 1 1 d . . . . .
H37A H 0.817296 0.391367 0.362331 0.049 Uiso 1 1 calc R U . . .
H37B H 0.740307 0.366406 0.376572 0.049 Uiso 1 1 calc R U . . .
C38 C 0.8219(3) 0.2556(3) 0.38225(12) 0.0487(10) Uani 1 1 d . . . . .
H38A H 0.789994 0.226353 0.359305 0.058 Uiso 1 1 calc R U . . .
H38B H 0.880419 0.248858 0.383882 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8038(3) 0.2063(3) 0.41414(11) 0.0501(10) Uani 1 1 d . . . . .
H39A H 0.822751 0.140885 0.414947 0.060 Uiso 1 1 calc R U . . .
H39B H 0.744138 0.205329 0.410542 0.060 Uiso 1 1 calc R U . . .
C40 C 0.8447(3) 0.2532(3) 0.45013(12) 0.0578(12) Uani 1 1 d . . . . .
H40A H 0.904615 0.248419 0.455118 0.069 Uiso 1 1 calc R U . . .
H40B H 0.828816 0.220913 0.469910 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8201(3) 0.3566(3) 0.44938(10) 0.0469(10) Uani 1 1 d . . . . .
H41A H 0.760860 0.361243 0.446417 0.056 Uiso 1 1 calc R U . . .
H41B H 0.848984 0.386258 0.472734 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9943(2) 0.6325(3) 0.40649(10) 0.0379(8) Uani 1 1 d . . . . .
H42 H 0.965605 0.687100 0.392338 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0569(3) 0.5963(4) 0.38807(13) 0.0603(12) Uani 1 1 d . . . . .
H43A H 1.029058 0.577425 0.362819 0.072 Uiso 1 1 calc R U . . .
H43B H 1.085087 0.541087 0.401264 0.072 Uiso 1 1 calc R U . . .
C44 C 1.1191(3) 0.6735(5) 0.38800(15) 0.0787(17) Uani 1 1 d . . . . .
H44A H 1.160845 0.649019 0.377009 0.094 Uiso 1 1 calc R U . . .
H44B H 1.091001 0.725968 0.372764 0.094 Uiso 1 1 calc R U . . .
C45 C 1.1607(3) 0.7095(4) 0.42588(14) 0.0590(12) Uani 1 1 d . . . . .
H45A H 1.195018 0.659555 0.440251 0.071 Uiso 1 1 calc R U . . .
H45B H 1.196494 0.762594 0.424268 0.071 Uiso 1 1 calc R U . . .
C46 C 1.0985(3) 0.7405(3) 0.44474(14) 0.0544(11) Uani 1 1 d . . . . .
H46A H 1.070048 0.796760 0.432467 0.065 Uiso 1 1 calc R U . . .
H46B H 1.126688 0.757464 0.470166 0.065 Uiso 1 1 calc R U . . .
C47 C 1.0360(3) 0.6644(3) 0.44446(11) 0.0470(9) Uani 1 1 d . . . . .
H47A H 1.063556 0.610629 0.458990 0.056 Uiso 1 1 calc R U . . .
H47B H 0.994728 0.688461 0.455846 0.056 Uiso 1 1 calc R U . . .
C48 C 0.63178(19) 0.6860(2) 0.44778(8) 0.0266(6) Uani 1 1 d . . . . .
C49 C 0.49563(19) 0.7470(2) 0.42338(8) 0.0280(6) Uani 1 1 d . . . . .
H49 H 0.488825 0.720169 0.446422 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4919(2) 0.8534(2) 0.42575(10) 0.0341(7) Uani 1 1 d . . . . .
H50A H 0.502804 0.881050 0.403938 0.041 Uiso 1 1 calc R U . . .
H50B H 0.534949 0.875021 0.447268 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4089(2) 0.8876(3) 0.42856(10) 0.0396(8) Uani 1 1 d . . . . .
H51A H 0.400925 0.866771 0.451932 0.047 Uiso 1 1 calc R U . . .
H51B H 0.407816 0.956579 0.428122 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3399(2) 0.8500(3) 0.39731(10) 0.0398(8) Uani 1 1 d . . . . .
H52A H 0.286869 0.869123 0.400747 0.048 Uiso 1 1 calc R U . . .
H52B H 0.344034 0.876938 0.374140 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3433(2) 0.7444(3) 0.39540(10) 0.0375(8) Uani 1 1 d . . . . .
H53A H 0.299619 0.721987 0.374275 0.045 Uiso 1 1 calc R U . . .
H53B H 0.333834 0.717283 0.417605 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4258(2) 0.7115(2) 0.39190(9) 0.0330(7) Uani 1 1 d . . . . .
H54A H 0.426921 0.642515 0.391473 0.040 Uiso 1 1 calc R U . . .
H54B H 0.433349 0.734429 0.368706 0.040 Uiso 1 1 calc R U . . .
C55 C 0.6682(2) 0.6218(2) 0.51019(9) 0.0339(7) Uani 1 1 d . . . . .
H55 H 0.713856 0.593169 0.502327 0.041 Uiso 1 1 calc R U . . .
C56 C 0.7037(2) 0.6678(3) 0.54697(9) 0.0391(8) Uani 1 1 d . . . . .
H56A H 0.659519 0.698034 0.554942 0.047 Uiso 1 1 calc R U . . .
H56B H 0.743216 0.716467 0.544943 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7463(2) 0.5947(3) 0.57502(10) 0.0438(9) Uani 1 1 d . . . . .
H57A H 0.793247 0.568637 0.567958 0.053 Uiso 1 1 calc R U . . .
H57B H 0.767379 0.625167 0.598974 0.053 Uiso 1 1 calc R U . . .
C58 C 0.6889(3) 0.5155(3) 0.57823(10) 0.0456(9) Uani 1 1 d . . . . .
H58A H 0.719862 0.467491 0.595097 0.055 Uiso 1 1 calc R U . . .
H58B H 0.645848 0.540007 0.588417 0.055 Uiso 1 1 calc R U . . .
C59 C 0.6501(3) 0.4715(3) 0.54167(10) 0.0497(10) Uani 1 1 d . . . . .
H59A H 0.609024 0.425153 0.544122 0.060 Uiso 1 1 calc R U . . .
H59B H 0.692299 0.438257 0.533295 0.060 Uiso 1 1 calc R U . . .
C60 C 0.6091(2) 0.5446(3) 0.51343(9) 0.0392(8) Uani 1 1 d . . . . .
H60A H 0.587602 0.513999 0.489539 0.047 Uiso 1 1 calc R U . . .
H60B H 0.562590 0.572423 0.520339 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5250(3) 0.8689(3) 0.53121(11) 0.0460(9) Uani 1 1 d . . . . .
H61A H 0.533693 0.915618 0.513672 0.055 Uiso 1 1 calc R U . . .
H61B H 0.575281 0.864267 0.551610 0.055 Uiso 1 1 calc R U . . .
C62 C 0.4535(3) 0.8964(3) 0.54494(13) 0.0519(10) Uani 1 1 d . . . . .
H62A H 0.413497 0.934012 0.526715 0.062 Uiso 1 1 calc R U . . .
H62B H 0.471604 0.932147 0.567862 0.062 Uiso 1 1 calc R U . . .
C63 C 0.4176(3) 0.8025(3) 0.55100(13) 0.0546(11) Uani 1 1 d . . . . .
H63A H 0.446626 0.775665 0.574902 0.066 Uiso 1 1 calc R U . . .
H63B H 0.358871 0.807700 0.549184 0.066 Uiso 1 1 calc R U . . .
C64 C 0.4316(3) 0.7451(3) 0.52014(12) 0.0480(10) Uani 1 1 d . . . . .
H64A H 0.437662 0.678242 0.526849 0.058 Uiso 1 1 calc R U . . .
H64B H 0.385303 0.752034 0.498060 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9905(5) 0.3578(6) 0.33957(17) 0.110(3) Uani 1 1 d . . . . .
H65A H 1.023238 0.406250 0.331757 0.132 Uiso 1 1 calc R U . . .
H65B H 0.932446 0.368051 0.326437 0.132 Uiso 1 1 calc R U . . .
C66 C 1.0163(6) 0.2641(6) 0.3308(2) 0.131(3) Uani 1 1 d . . . . .
H66A H 1.065827 0.268570 0.322384 0.157 Uiso 1 1 calc R U . . .
H66B H 0.972516 0.234232 0.311535 0.157 Uiso 1 1 calc R U . . .
C67 C 1.0331(4) 0.2094(5) 0.3651(2) 0.092(2) Uani 1 1 d . . . . .
H67A H 1.082502 0.170462 0.368554 0.111 Uiso 1 1 calc R U . . .
H67B H 0.986383 0.168875 0.365403 0.111 Uiso 1 1 calc R U . . .
C68 C 1.0457(3) 0.2853(5) 0.39381(16) 0.0781(16) Uani 1 1 d . . . . .
H68A H 1.025628 0.264311 0.414328 0.094 Uiso 1 1 calc R U . . .
H68B H 1.104340 0.300643 0.403216 0.094 Uiso 1 1 calc R U . . .
C69 C 0.6745(3) 0.4032(4) 0.22235(13) 0.0656(13) Uani 1 1 d . . . . .
H69A H 0.693033 0.457866 0.211027 0.079 Uiso 1 1 calc R U . . .
H69B H 0.614251 0.401080 0.214260 0.079 Uiso 1 1 calc R U . . .
C70 C 0.7090(4) 0.3164(5) 0.21200(15) 0.090(2) Uani 1 1 d . . . . .
H70A H 0.737723 0.328977 0.193370 0.108 Uiso 1 1 calc R U . A 2
H70B H 0.665660 0.269764 0.202348 0.108 Uiso 1 1 calc R U . A 2
C72 C 0.7445(4) 0.3268(4) 0.27472(14) 0.0749(15) Uani 1 1 d . . . . .
H72A H 0.789433 0.343172 0.296404 0.090 Uiso 1 1 calc R U . B 2
H72B H 0.706508 0.285789 0.282907 0.090 Uiso 1 1 calc R U . B 2
C73 C 0.0183(8) 0.9756(7) 0.3126(4) 0.152(4) Uani 1 1 d D . . . .
H73A H -0.031465 0.985486 0.320506 0.183 Uiso 1 1 calc R U . C 2
H73B H 0.035597 1.035843 0.304568 0.183 Uiso 1 1 calc R U . C 2
C74 C 0.0053(8) 0.9087(10) 0.2850(3) 0.158(4) Uani 1 1 d . . . . .
H74A H 0.008505 0.937680 0.262058 0.189 Uiso 1 1 calc R U . . .
H74B H -0.049138 0.879858 0.280991 0.189 Uiso 1 1 calc R U . . .
C75 C 0.0667(9) 0.8413(12) 0.2967(4) 0.203(8) Uani 1 1 d . . . . .
H75A H 0.044320 0.786109 0.306055 0.244 Uiso 1 1 calc R U . . .
H75B H 0.086138 0.821115 0.275842 0.244 Uiso 1 1 calc R U . . .
C76 C 0.1303(10) 0.8769(12) 0.3232(5) 0.229(9) Uani 1 1 d D . . . .
H76A H 0.166544 0.915651 0.313057 0.275 Uiso 1 1 calc R U . D 2
H76B H 0.162524 0.827206 0.338654 0.275 Uiso 1 1 calc R U . D 2
C79 C 0.2599(4) 0.1888(4) 0.36646(19) 0.0820(16) Uani 1 1 d . . . . .
H79A H 0.211432 0.214552 0.348461 0.098 Uiso 1 1 calc R U . E 2
H79B H 0.252482 0.195086 0.391037 0.098 Uiso 1 1 calc R U . E 2
O9 O 0.3366(5) 0.2374(5) 0.3642(2) 0.154(3) Uani 1 1 d . . . . .
O1 O 0.71046(13) 0.80170(15) 0.38524(6) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.66063(13) 0.61119(15) 0.36599(5) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.83963(13) 0.66113(15) 0.41271(6) 0.0271(4) Uani 1 1 d . . . . .
O4 O 0.69866(13) 0.64994(15) 0.44324(6) 0.0267(4) Uani 1 1 d . . . . .
O5 O 0.50481(17) 0.77993(18) 0.51391(7) 0.0429(6) Uani 1 1 d . . . . .
O6 O 1.0013(2) 0.3646(3) 0.37685(10) 0.0748(10) Uani 1 1 d . . . . .
O7 O 0.7027(2) 0.4095(2) 0.26076(8) 0.0573(8) Uani 1 1 d . . . . .
N1 N 0.77378(17) 0.85245(19) 0.44214(7) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.68467(19) 0.9498(2) 0.39892(7) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.679938 0.989353 0.415756 0.043 Uiso 1 1 calc R U . . .
N3 N 0.74030(16) 0.64530(19) 0.32949(7) 0.0292(6) Uani 1 1 d . . . . .
N4 N 0.65146(17) 0.51488(19) 0.31825(8) 0.0328(6) Uani 1 1 d . . . . .
H4 H 0.676626 0.487728 0.303855 0.039 Uiso 1 1 calc R U . . .
N5 N 0.81403(17) 0.5065(2) 0.41708(8) 0.0329(6) Uani 1 1 d . . . . .
N6 N 0.93452(18) 0.5587(2) 0.40525(8) 0.0383(7) Uani 1 1 d . . . . .
H6 H 0.946349 0.501682 0.399892 0.046 Uiso 1 1 calc R U . . .
N7 N 0.57473(16) 0.71622(18) 0.41946(7) 0.0265(5) Uani 1 1 d . . . . .
N8 N 0.62677(17) 0.68991(19) 0.48260(7) 0.0301(6) Uani 1 1 d . . . . .
H8 H 0.597845 0.734565 0.488714 0.036 Uiso 1 1 calc R U . . .
Zn1 Zn 0.79955(2) 0.74170(3) 0.36537(2) 0.02698(9) Uani 1 1 d . . . . .
Zn2 Zn 0.59924(2) 0.73029(3) 0.37137(2) 0.02566(9) Uani 1 1 d . . . . .
Zn3 Zn 0.81007(2) 0.71995(3) 0.45687(2) 0.02785(9) Uani 1 1 d . . . . .
Zn4 Zn 0.69646(2) 0.53158(3) 0.41321(2) 0.02748(9) Uani 1 1 d . . . . .
C71 C 0.7120(7) 0.2581(5) 0.2425(2) 0.074(3) Uani 0.704(15) 1 d . U P F -1
H71A H 0.749590 0.204950 0.243769 0.088 Uiso 0.704(15) 1 calc R U P F -1
H71B H 0.657249 0.234200 0.241811 0.088 Uiso 0.704(15) 1 calc R U P F -1
C71A C 0.7763(16) 0.2773(15) 0.2518(5) 0.078(6) Uani 0.296(15) 1 d . U P F 2
H71C H 0.772457 0.209110 0.255032 0.093 Uiso 0.296(15) 1 calc R U P F 2
H71D H 0.833302 0.294966 0.253692 0.093 Uiso 0.296(15) 1 calc R U P F 2
C80 C 0.4059(8) 0.1635(12) 0.3753(4) 0.060(3) Uani 0.440(15) 1 d . U P G -1
H80A H 0.436884 0.159386 0.357043 0.073 Uiso 0.440(15) 1 calc R U P G -1
H80B H 0.443885 0.177897 0.399302 0.073 Uiso 0.440(15) 1 calc R U P G -1
C77 C 0.3659(9) 0.0875(11) 0.3763(5) 0.068(3) Uani 0.440(15) 1 d . U P G -1
H77A H 0.394923 0.052191 0.398262 0.082 Uiso 0.440(15) 1 calc R U P G -1
H77B H 0.366931 0.049050 0.354968 0.082 Uiso 0.440(15) 1 calc R U P G -1
C78 C 0.2821(14) 0.0985(16) 0.3765(7) 0.105(5) Uani 0.440(15) 1 d . U P G -1
H78A H 0.246836 0.054375 0.359228 0.126 Uiso 0.440(15) 1 calc R U P G -1
H78B H 0.276524 0.085946 0.401059 0.126 Uiso 0.440(15) 1 calc R U P G -1
C80A C 0.3811(8) 0.1608(9) 0.3565(5) 0.070(3) Uani 0.560(15) 1 d . U P G 2
H80C H 0.393611 0.174624 0.333371 0.084 Uiso 0.560(15) 1 calc R U P G 2
H80D H 0.433763 0.159270 0.375641 0.084 Uiso 0.560(15) 1 calc R U P G 2
C77A C 0.3544(7) 0.0861(9) 0.3542(4) 0.076(3) Uani 0.560(15) 1 d . U P G 2
H77C H 0.389458 0.046043 0.373230 0.091 Uiso 0.560(15) 1 calc R U P G 2
H77D H 0.353268 0.059425 0.330237 0.091 Uiso 0.560(15) 1 calc R U P G 2
C78A C 0.2736(8) 0.0877(9) 0.3581(3) 0.065(3) Uani 0.560(15) 1 d . U P G 2
H78C H 0.269270 0.046439 0.378158 0.078 Uiso 0.560(15) 1 calc R U P G 2
H78D H 0.233372 0.067413 0.335393 0.078 Uiso 0.560(15) 1 calc R U P G 2
O8 O 0.1071(11) 0.9780(16) 0.3220(12) 0.208(6) Uani 0.238(15) 1 d D U P H -1
O8A O 0.0861(6) 0.9327(11) 0.3429(3) 0.207(6) Uani 0.762(15) 1 d D U P H 2
O10 O 0.1410(9) 0.5846(9) 0.2980(4) 0.161(5) Uiso 0.5 1 d D . P . .
C81 C 0.1355(11) 0.5650(11) 0.2608(4) 0.136(6) Uiso 0.5 1 d D . P . .
H81A H 0.077756 0.558136 0.246537 0.163 Uiso 0.5 1 calc R U P . .
H81B H 0.159945 0.616440 0.250125 0.163 Uiso 0.5 1 calc R U P . .
C82 C 0.1782(11) 0.4812(10) 0.2601(4) 0.122(5) Uiso 0.5 1 d D . P . .
H82A H 0.232154 0.493675 0.256273 0.147 Uiso 0.5 1 calc R U P . .
H82B H 0.147002 0.439322 0.240667 0.147 Uiso 0.5 1 calc R U P . .
C83 C 0.1871(10) 0.4398(9) 0.2966(4) 0.112(5) Uiso 0.5 1 d D . P . .
H83A H 0.137396 0.405266 0.297318 0.135 Uiso 0.5 1 calc R U P . .
H83B H 0.234583 0.397426 0.303692 0.135 Uiso 0.5 1 calc R U P . .
C84 C 0.1979(11) 0.5142(11) 0.3175(4) 0.142(7) Uiso 0.5 1 d D . P . .
H84A H 0.254672 0.537017 0.322479 0.171 Uiso 0.5 1 calc R U P . .
H84B H 0.187096 0.499345 0.340940 0.171 Uiso 0.5 1 calc R U P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C2 1.544(5) . ?
C1 Zn1 2.003(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.534(5) . ?
C3 Zn2 1.996(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.534(5) . ?
C5 Zn3 1.999(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.532(5) . ?
C7 Zn4 2.003(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.308(4) . ?
C9 N1 1.313(4) . ?
C9 N2 1.362(4) . ?
C10 N1 1.473(4) . ?
C10 C15 1.525(5) . ?
C10 C11 1.526(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.536(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N2 1.466(4) . ?
C16 C21 1.515(5) . ?
C16 C17 1.516(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.533(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N3 1.315(4) . ?
C22 O2 1.317(3) . ?
C22 N4 1.354(4) . ?
C23 N3 1.477(4) . ?
C23 C28 1.508(5) . ?
C23 C24 1.520(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.539(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.505(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.541(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.466(4) . ?
C29 C30 1.509(5) . ?
C29 C34 1.537(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.542(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.491(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O3 1.312(4) . ?
C35 N5 1.313(4) . ?
C35 N6 1.355(4) . ?
C36 N5 1.481(4) . ?
C36 C41 1.528(5) . ?
C36 C37 1.538(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.539(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.518(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N6 1.463(5) . ?
C42 C47 1.503(5) . ?
C42 C43 1.527(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.535(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.511(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O4 1.310(4) . ?
C48 N7 1.314(4) . ?
C48 N8 1.363(4) . ?
C49 N7 1.469(4) . ?
C49 C54 1.528(5) . ?
C49 C50 1.531(5) . ?
C49 H49 1.0000 . ?
C50 C51 1.532(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.527(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.518(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.528(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N8 1.468(4) . ?
C55 C56 1.521(5) . ?
C55 C60 1.527(5) . ?
C55 H55 1.0000 . ?
C56 C57 1.532(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.528(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.512(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.530(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O5 1.435(5) . ?
C61 C62 1.512(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.524(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.515(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O5 1.428(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O6 1.393(7) . ?
C65 C66 1.482(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.488(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.521(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O6 1.420(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O7 1.419(5) . ?
C69 C70 1.479(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.426(11) . ?
C70 C71A 1.73(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C72 C71A 1.358(19) . ?
C72 O7 1.410(6) . ?
C72 C71 1.557(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.399(13) . ?
C73 O8 1.460(17) . ?
C73 O8A 1.522(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.404(18) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.36(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O8A 1.448(13) . ?
C76 O8 1.499(18) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C79 C78 1.37(2) . ?
C79 O9 1.509(9) . ?
C79 C78A 1.517(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O9 C80A 1.413(12) . ?
O9 C80 1.558(15) . ?
O1 Zn1 2.071(2) . ?
O1 Zn2 2.093(2) . ?
O2 Zn2 2.045(2) . ?
O2 Zn4 2.083(2) . ?
O3 Zn3 2.078(2) . ?
O3 Zn1 2.099(2) . ?
O4 Zn4 2.046(2) . ?
O4 Zn3 2.086(2) . ?
N1 Zn3 2.029(3) . ?
N2 H2 0.8800 . ?
N3 Zn1 2.013(3) . ?
N4 H4 0.8800 . ?
N5 Zn4 2.006(3) . ?
N6 H6 0.8800 . ?
N7 Zn2 2.013(2) . ?
N8 H8 0.8800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C80 C77 1.29(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C77 C78 1.44(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C80A C77A 1.158(16) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C77A C78A 1.430(17) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
O10 C81 1.434(13) . ?
O10 C84 1.455(13) . ?
C81 C82 1.410(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.488(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.318(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 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
C2 C1 Zn1 115.4(2) . . ?
C2 C1 H1A 108.4 . . ?
Zn1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Zn1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Zn2 117.1(2) . . ?
C4 C3 H3A 108.0 . . ?
Zn2 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
Zn2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Zn3 117.2(2) . . ?
C6 C5 H5A 108.0 . . ?
Zn3 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
Zn3 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Zn4 118.8(2) . . ?
C8 C7 H7A 107.6 . . ?
Zn4 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
Zn4 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
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 . . ?
O1 C9 N1 119.8(3) . . ?
O1 C9 N2 115.7(3) . . ?
N1 C9 N2 124.5(3) . . ?
N1 C10 C15 111.1(3) . . ?
N1 C10 C11 111.2(3) . . ?
C15 C10 C11 110.3(3) . . ?
N1 C10 H10 108.0 . . ?
C15 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 C12 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 110.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C10 C15 C14 111.9(3) . . ?
C10 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C10 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C21 111.9(3) . . ?
N2 C16 C17 110.9(3) . . ?
C21 C16 C17 110.9(3) . . ?
N2 C16 H16 107.6 . . ?
C21 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 C18 110.4(3) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.9(4) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.1(3) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.1(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C16 C21 C20 112.4(3) . . ?
C16 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C16 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 O2 118.7(3) . . ?
N3 C22 N4 125.4(3) . . ?
O2 C22 N4 115.9(3) . . ?
N3 C23 C28 110.6(3) . . ?
N3 C23 C24 110.7(3) . . ?
C28 C23 C24 110.5(3) . . ?
N3 C23 H23 108.3 . . ?
C28 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C23 C24 C25 110.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.6(3) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 110.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C23 C28 C27 111.9(3) . . ?
C23 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C23 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N4 C29 C30 112.0(3) . . ?
N4 C29 C34 110.9(3) . . ?
C30 C29 C34 109.2(3) . . ?
N4 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C34 C29 H29 108.2 . . ?
C29 C30 C31 110.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 112.1(4) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 111.7(4) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 110.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C29 111.2(3) . . ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C29 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O3 C35 N5 120.2(3) . . ?
O3 C35 N6 116.2(3) . . ?
N5 C35 N6 123.6(3) . . ?
N5 C36 C41 110.2(3) . . ?
N5 C36 C37 110.0(3) . . ?
C41 C36 C37 110.1(3) . . ?
N5 C36 H36 108.8 . . ?
C41 C36 H36 108.8 . . ?
C37 C36 H36 108.8 . . ?
C36 C37 C38 112.5(3) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 110.8(3) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 112.3(4) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 110.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C36 C41 C40 111.0(4) . . ?
C36 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N6 C42 C47 112.9(3) . . ?
N6 C42 C43 108.2(3) . . ?
C47 C42 C43 110.4(3) . . ?
N6 C42 H42 108.4 . . ?
C47 C42 H42 108.4 . . ?
C43 C42 H42 108.4 . . ?
C42 C43 C44 109.3(4) . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 C43 112.5(4) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 110.7(4) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 111.8(4) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C42 C47 C46 111.5(3) . . ?
C42 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C42 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
O4 C48 N7 119.6(3) . . ?
O4 C48 N8 116.3(3) . . ?
N7 C48 N8 124.1(3) . . ?
N7 C49 C54 110.9(3) . . ?
N7 C49 C50 111.1(3) . . ?
C54 C49 C50 110.0(3) . . ?
N7 C49 H49 108.2 . . ?
C54 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C49 C50 C51 112.2(3) . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 111.1(3) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 111.0(3) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.2(3) . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C49 C54 C53 111.3(3) . . ?
C49 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C49 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N8 C55 C56 111.6(3) . . ?
N8 C55 C60 110.1(3) . . ?
C56 C55 C60 109.8(3) . . ?
N8 C55 H55 108.4 . . ?
C56 C55 H55 108.4 . . ?
C60 C55 H55 108.4 . . ?
C55 C56 C57 110.1(3) . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 112.1(3) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.1(3) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 111.5(3) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C55 C60 C59 111.9(3) . . ?
C55 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
C55 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O5 C61 C62 106.3(3) . . ?
O5 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O5 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 102.8(3) . . ?
C61 C62 H62A 111.2 . . ?
C63 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C63 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 101.7(3) . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
O5 C64 C63 106.2(3) . . ?
O5 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O5 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
O6 C65 C66 109.5(6) . . ?
O6 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O6 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
C65 C66 C67 105.9(6) . . ?
C65 C66 H66A 110.6 . . ?
C67 C66 H66A 110.6 . . ?
C65 C66 H66B 110.6 . . ?
C67 C66 H66B 110.6 . . ?
H66A C66 H66B 108.7 . . ?
C66 C67 C68 102.5(6) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O6 C68 C67 107.0(5) . . ?
O6 C68 H68A 110.3 . . ?
C67 C68 H68A 110.3 . . ?
O6 C68 H68B 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.6 . . ?
O7 C69 C70 106.7(4) . . ?
O7 C69 H69A 110.4 . . ?
C70 C69 H69A 110.4 . . ?
O7 C69 H69B 110.4 . . ?
C70 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
C71 C70 C69 101.4(5) . . ?
C69 C70 C71A 104.7(7) . . ?
C69 C70 H70A 110.8 . . ?
C71A C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C71A C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C71A C72 O7 116.5(10) . . ?
O7 C72 C71 101.5(5) . . ?
C71A C72 H72A 108.2 . . ?
O7 C72 H72A 108.2 . . ?
C71A C72 H72B 108.2 . . ?
O7 C72 H72B 108.2 . . ?
H72A C72 H72B 107.3 . . ?
C74 C73 O8 97.8(17) . . ?
C74 C73 O8A 103.1(10) . . ?
C74 C73 H73A 111.1 . . ?
O8A C73 H73A 111.1 . . ?
C74 C73 H73B 111.1 . . ?
O8A C73 H73B 111.1 . . ?
H73A C73 H73B 109.1 . . ?
C73 C74 C75 106.6(12) . . ?
C73 C74 H74A 110.4 . . ?
C75 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C75 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C76 C75 C74 110.4(15) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 O8A 100.0(13) . . ?
C75 C76 O8 100.9(19) . . ?
C75 C76 H76A 111.8 . . ?
O8A C76 H76A 111.8 . . ?
C75 C76 H76B 111.8 . . ?
O8A C76 H76B 111.8 . . ?
H76A C76 H76B 109.5 . . ?
C78 C79 O9 106.0(11) . . ?
O9 C79 C78A 104.0(7) . . ?
O9 C79 H79A 111.0 . . ?
C78A C79 H79A 111.0 . . ?
O9 C79 H79B 111.0 . . ?
C78A C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C80A O9 C79 100.3(7) . . ?
C79 O9 C80 106.0(8) . . ?
C9 O1 Zn1 123.9(2) . . ?
C9 O1 Zn2 120.61(19) . . ?
Zn1 O1 Zn2 114.35(10) . . ?
C22 O2 Zn2 123.95(19) . . ?
C22 O2 Zn4 121.63(19) . . ?
Zn2 O2 Zn4 113.86(9) . . ?
C35 O3 Zn3 122.9(2) . . ?
C35 O3 Zn1 122.21(19) . . ?
Zn3 O3 Zn1 112.78(10) . . ?
C48 O4 Zn4 121.52(19) . . ?
C48 O4 Zn3 123.14(19) . . ?
Zn4 O4 Zn3 114.34(10) . . ?
C64 O5 C61 110.0(3) . . ?
C65 O6 C68 108.3(5) . . ?
C72 O7 C69 109.3(4) . . ?
C9 N1 C10 119.6(3) . . ?
C9 N1 Zn3 119.2(2) . . ?
C10 N1 Zn3 120.6(2) . . ?
C9 N2 C16 123.4(3) . . ?
C9 N2 H2 118.3 . . ?
C16 N2 H2 118.3 . . ?
C22 N3 C23 119.6(3) . . ?
C22 N3 Zn1 120.3(2) . . ?
C23 N3 Zn1 119.8(2) . . ?
C22 N4 C29 121.8(3) . . ?
C22 N4 H4 119.1 . . ?
C29 N4 H4 119.1 . . ?
C35 N5 C36 120.2(3) . . ?
C35 N5 Zn4 120.6(2) . . ?
C36 N5 Zn4 118.0(2) . . ?
C35 N6 C42 123.3(3) . . ?
C35 N6 H6 118.4 . . ?
C42 N6 H6 118.4 . . ?
C48 N7 C49 120.4(3) . . ?
C48 N7 Zn2 119.6(2) . . ?
C49 N7 Zn2 119.80(19) . . ?
C48 N8 C55 121.9(3) . . ?
C48 N8 H8 119.0 . . ?
C55 N8 H8 119.0 . . ?
C1 Zn1 N3 128.17(12) . . ?
C1 Zn1 O1 111.24(12) . . ?
N3 Zn1 O1 104.82(10) . . ?
C1 Zn1 O3 114.24(12) . . ?
N3 Zn1 O3 101.18(10) . . ?
O1 Zn1 O3 90.34(8) . . ?
C3 Zn2 N7 126.04(13) . . ?
C3 Zn2 O2 114.44(12) . . ?
N7 Zn2 O2 104.65(9) . . ?
C3 Zn2 O1 113.27(12) . . ?
N7 Zn2 O1 102.88(9) . . ?
O2 Zn2 O1 88.79(8) . . ?
C5 Zn3 N1 125.34(13) . . ?
C5 Zn3 O3 112.99(12) . . ?
N1 Zn3 O3 106.14(9) . . ?
C5 Zn3 O4 114.50(12) . . ?
N1 Zn3 O4 101.20(10) . . ?
O3 Zn3 O4 90.77(8) . . ?
C7 Zn4 N5 125.25(13) . . ?
C7 Zn4 O4 113.29(12) . . ?
N5 Zn4 O4 104.28(10) . . ?
C7 Zn4 O2 116.25(12) . . ?
N5 Zn4 O2 101.99(10) . . ?
O4 Zn4 O2 89.42(8) . . ?
C70 C71 C72 101.8(6) . . ?
C70 C71 H71A 111.4 . . ?
C72 C71 H71A 111.4 . . ?
C70 C71 H71B 111.4 . . ?
C72 C71 H71B 111.4 . . ?
H71A C71 H71B 109.3 . . ?
C72 C71A C70 96.6(12) . . ?
C72 C71A H71C 112.4 . . ?
C70 C71A H71C 112.4 . . ?
C72 C71A H71D 112.4 . . ?
C70 C71A H71D 112.4 . . ?
H71C C71A H71D 110.0 . . ?
C77 C80 O9 102.3(10) . . ?
C77 C80 H80A 111.3 . . ?
O9 C80 H80A 111.3 . . ?
C77 C80 H80B 111.3 . . ?
O9 C80 H80B 111.3 . . ?
H80A C80 H80B 109.2 . . ?
C80 C77 C78 116.2(14) . . ?
C80 C77 H77A 108.2 . . ?
C78 C77 H77A 108.2 . . ?
C80 C77 H77B 108.2 . . ?
C78 C77 H77B 108.2 . . ?
H77A C77 H77B 107.4 . . ?
C79 C78 C77 107.4(15) . . ?
C79 C78 H78A 110.2 . . ?
C77 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
C77A C80A O9 120.8(11) . . ?
C77A C80A H80C 107.1 . . ?
O9 C80A H80C 107.1 . . ?
C77A C80A H80D 107.1 . . ?
O9 C80A H80D 107.1 . . ?
H80C C80A H80D 106.8 . . ?
C80A C77A C78A 110.4(11) . . ?
C80A C77A H77C 109.6 . . ?
C78A C77A H77C 109.6 . . ?
C80A C77A H77D 109.6 . . ?
C78A C77A H77D 109.6 . . ?
H77C C77A H77D 108.1 . . ?
C77A C78A C79 104.3(10) . . ?
C77A C78A H78C 110.9 . . ?
C79 C78A H78C 110.9 . . ?
C77A C78A H78D 110.9 . . ?
C79 C78A H78D 110.9 . . ?
H78C C78A H78D 108.9 . . ?
C73 O8 C76 103.4(16) . . ?
C76 O8A C73 102.9(11) . . ?
C81 O10 C84 103.0(7) . . ?
C82 C81 O10 107.1(7) . . ?
C82 C81 H81A 110.3 . . ?
O10 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
O10 C81 H81B 110.3 . . ?
H81A C81 H81B 108.6 . . ?
C81 C82 C83 103.9(8) . . ?
C81 C82 H82A 111.0 . . ?
C83 C82 H82A 111.0 . . ?
C81 C82 H82B 111.0 . . ?
C83 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
C84 C83 C82 102.1(9) . . ?
C84 C83 H83A 111.3 . . ?
C82 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
C82 C83 H83B 111.3 . . ?
H83A C83 H83B 109.2 . . ?
C83 C84 O10 106.7(9) . . ?
C83 C84 H84A 110.4 . . ?
O10 C84 H84A 110.4 . . ?
C83 C84 H84B 110.4 . . ?
O10 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
 
_refine_diff_density_max    1.308
_refine_diff_density_min   -0.699
_refine_diff_density_rms    0.086



