#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:11:28 +0200 (Tue 06 de Sep de 2022) $
#$Revision: 277667 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/17/7061701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061701
loop_
_publ_author_name
'Malik, Payal'
'Jain, Isha'
_publ_section_title
;
 Synthesis and characterization of a double helical dinuclear Zn--salen
 complex and its application in the detection of nitroaromatics
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15296
_journal_page_last               15300
_journal_paper_doi               10.1039/D2NJ02269A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C84 H100 N4 O6 Zn2, 2(C7 H8)'
_chemical_formula_sum            'C98 H116 N4 O6 Zn2'
_chemical_formula_weight         1576.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.238(15)
_cell_angle_beta                 98.553(14)
_cell_angle_gamma                91.101(16)
_cell_formula_units_Z            4
_cell_length_a                   17.642(6)
_cell_length_b                   19.539(7)
_cell_length_c                   26.908(9)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.95
_cell_volume                     9016(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON 100 CMOS detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            156878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2237
_refine_ls_number_reflns         31532
_refine_ls_number_restraints     2665
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+28.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20105
_reflns_number_total             31532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02269a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061701--7061702.cif.'
_cod_original_cell_volume        9016(6)
_cod_database_code               7061701
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34295(3) 1.02452(3) 0.26276(2) 0.04239(15) Uani 1 1 d . U . . .
Zn2 Zn 0.52831(4) 0.86127(3) 0.21625(2) 0.04589(16) Uani 1 1 d . U . . .
C1 C 0.3782(3) 0.9144(2) 0.14495(17) 0.0409(11) Uani 1 1 d . U . . .
C2 C 0.3303(3) 0.9402(3) 0.10744(17) 0.0482(13) Uani 1 1 d . U . . .
H2 H 0.330991 0.987738 0.107334 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2818(4) 0.8955(3) 0.0704(2) 0.0591(15) Uani 1 1 d . U . . .
H3 H 0.249547 0.912841 0.045463 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2812(4) 0.8251(3) 0.0704(2) 0.0621(16) Uani 1 1 d . U . . .
H4 H 0.248987 0.794806 0.045112 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3280(3) 0.7991(3) 0.10770(19) 0.0549(14) Uani 1 1 d . U . . .
H5 H 0.327413 0.751366 0.106998 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3763(3) 0.8433(3) 0.14656(17) 0.0420(11) Uani 1 1 d . U . . .
C7 C 0.4569(3) 1.0188(2) 0.17308(17) 0.0389(11) Uani 1 1 d . U . . .
C8 C 0.4827(3) 1.0196(3) 0.12701(19) 0.0512(13) Uani 1 1 d . U . . .
H8 H 0.478402 0.979285 0.102274 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5146(3) 1.0801(3) 0.1179(2) 0.0604(15) Uani 1 1 d . U . . .
H9 H 0.530467 1.080968 0.086568 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5233(4) 1.1392(3) 0.1548(2) 0.0637(16) Uani 1 1 d . U . . .
H10 H 0.544897 1.179992 0.148482 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4999(3) 1.1380(3) 0.2012(2) 0.0550(14) Uani 1 1 d . U . . .
H11 H 0.506159 1.178156 0.226132 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4670(3) 1.0777(2) 0.21161(18) 0.0407(11) Uani 1 1 d . U . . .
C13 C 0.5753(3) 0.9663(3) 0.31234(18) 0.0433(11) Uani 1 1 d . U . . .
C14 C 0.6380(3) 0.9945(3) 0.3483(2) 0.0556(14) Uani 1 1 d . U . . .
H14 H 0.684699 1.002161 0.337616 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6325(4) 1.0112(3) 0.3996(2) 0.0649(16) Uani 1 1 d . U . . .
H15 H 0.675390 1.029452 0.423069 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5646(4) 1.0011(3) 0.4161(2) 0.0608(15) Uani 1 1 d . U . . .
H16 H 0.560521 1.013879 0.450545 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5023(3) 0.9722(3) 0.38179(18) 0.0507(13) Uani 1 1 d . U . . .
H17 H 0.456024 0.964789 0.393069 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5077(3) 0.9536(3) 0.33009(17) 0.0415(11) Uani 1 1 d . U . . .
C19 C 0.3924(3) 0.8810(2) 0.30757(16) 0.0388(11) Uani 1 1 d . U . . .
C20 C 0.3160(3) 0.8804(3) 0.28602(17) 0.0410(11) Uani 1 1 d . U . . .
C21 C 0.2642(3) 0.8346(3) 0.2982(2) 0.0571(14) Uani 1 1 d . U . . .
H21 H 0.212344 0.835808 0.285356 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2877(4) 0.7871(3) 0.3290(2) 0.0698(17) Uani 1 1 d . U . . .
H22 H 0.252035 0.756002 0.336106 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3637(4) 0.7859(3) 0.3490(2) 0.0640(16) Uani 1 1 d . U . . .
H23 H 0.379748 0.753633 0.369434 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4164(3) 0.8326(3) 0.33876(18) 0.0493(12) Uani 1 1 d . U . . .
H24 H 0.467871 0.831977 0.352573 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2354(3) 0.9089(3) 0.21600(17) 0.0417(11) Uani 1 1 d . U . . .
H25 H 0.216268 0.863361 0.212795 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1982(3) 0.9478(2) 0.18051(17) 0.0405(11) Uani 1 1 d . U . . .
C27 C 0.1384(3) 0.9098(3) 0.14415(19) 0.0466(12) Uani 1 1 d . U . . .
H27 H 0.126808 0.863882 0.146222 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0973(3) 0.9383(3) 0.1062(2) 0.0518(13) Uani 1 1 d . U . . .
C29 C 0.1165(3) 1.0081(3) 0.1057(2) 0.0557(14) Uani 1 1 d . U . . .
H29 H 0.089230 1.028060 0.079972 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1721(3) 1.0501(3) 0.13957(19) 0.0466(12) Uani 1 1 d . U . . .
C31 C 0.2159(3) 1.0184(2) 0.17858(18) 0.0415(11) Uani 1 1 d . U . . .
C32 C 0.1903(4) 1.1258(3) 0.1353(2) 0.0641(15) Uani 1 1 d . U . . .
C33 C 0.1838(4) 1.1749(3) 0.1851(3) 0.0818(19) Uani 1 1 d . U . . .
H33A H 0.218072 1.161648 0.212558 0.123 Uiso 1 1 calc R U . . .
H33B H 0.197094 1.221692 0.182018 0.123 Uiso 1 1 calc R U . . .
H33C H 0.132045 1.172382 0.191972 0.123 Uiso 1 1 calc R U . . .
C34 C 0.2719(4) 1.1337(3) 0.1230(3) 0.0805(19) Uani 1 1 d . U . . .
H34A H 0.276479 1.102817 0.091661 0.121 Uiso 1 1 calc R U . . .
H34B H 0.281981 1.180837 0.119357 0.121 Uiso 1 1 calc R U . . .
H34C H 0.308268 1.122271 0.150216 0.121 Uiso 1 1 calc R U . . .
C35 C 0.1346(5) 1.1492(4) 0.0929(3) 0.114(3) Uani 1 1 d . U . . .
H35A H 0.137260 1.119136 0.060921 0.172 Uiso 1 1 calc R U . . .
H35B H 0.083288 1.146848 0.100619 0.172 Uiso 1 1 calc R U . . .
H35C H 0.148337 1.196159 0.090665 0.172 Uiso 1 1 calc R U . . .
C36 C 0.0345(4) 0.8974(3) 0.0660(2) 0.0665(16) Uani 1 1 d . U . . .
C37 C -0.0396(4) 0.9347(4) 0.0659(3) 0.109(3) Uani 1 1 d . U . . .
H37A H -0.031073 0.981525 0.061032 0.164 Uiso 1 1 calc R U . . .
H37B H -0.077391 0.910744 0.038614 0.164 Uiso 1 1 calc R U . . .
H37C H -0.057535 0.935386 0.097950 0.164 Uiso 1 1 calc R U . . .
C38 C 0.0210(5) 0.8229(4) 0.0737(3) 0.102(3) Uani 1 1 d . U . . .
H38A H 0.068152 0.799251 0.073737 0.152 Uiso 1 1 calc R U . . .
H38B H 0.003051 0.823644 0.105750 0.152 Uiso 1 1 calc R U . . .
H38C H -0.016805 0.799002 0.046414 0.152 Uiso 1 1 calc R U . . .
C39 C 0.0590(5) 0.8915(5) 0.0126(3) 0.105(3) Uani 1 1 d . U . . .
H39A H 0.106196 0.867802 0.012183 0.157 Uiso 1 1 calc R U . . .
H39B H 0.019827 0.865650 -0.012778 0.157 Uiso 1 1 calc R U . . .
H39C H 0.066301 0.937194 0.005154 0.157 Uiso 1 1 calc R U . . .
C40 C 0.4784(3) 1.1145(3) 0.30039(18) 0.0439(12) Uani 1 1 d . U . . .
H40 H 0.523361 1.136899 0.296278 0.053 Uiso 1 1 calc R U . . .
C41 C 0.4598(3) 1.1271(3) 0.35112(18) 0.0426(11) Uani 1 1 d . U . . .
C42 C 0.5151(3) 1.1694(3) 0.3883(2) 0.0524(13) Uani 1 1 d . U . . .
H42 H 0.558802 1.186239 0.378059 0.063 Uiso 1 1 calc R U . . .
C43 C 0.5066(3) 1.1862(3) 0.4388(2) 0.0576(14) Uani 1 1 d . U . . .
C44 C 0.4393(3) 1.1593(3) 0.45228(18) 0.0525(13) Uani 1 1 d . U . . .
H44 H 0.432770 1.169674 0.486426 0.063 Uiso 1 1 calc R U . . .
C45 C 0.3826(3) 1.1187(3) 0.41850(18) 0.0468(12) Uani 1 1 d . U . . .
C46 C 0.3928(3) 1.1015(3) 0.36612(18) 0.0415(11) Uani 1 1 d . U . . .
C47 C 0.3109(3) 1.0920(3) 0.4371(2) 0.0600(15) Uani 1 1 d . U . . .
C48 C 0.3117(4) 1.1173(4) 0.4947(2) 0.079(2) Uani 1 1 d . U . . .
H48A H 0.356241 1.101197 0.513472 0.118 Uiso 1 1 calc R U . . .
H48B H 0.312939 1.167269 0.501882 0.118 Uiso 1 1 calc R U . . .
H48C H 0.266305 1.099258 0.504562 0.118 Uiso 1 1 calc R U . . .
C49 C 0.2389(4) 1.1190(4) 0.4090(3) 0.087(2) Uani 1 1 d . U . . .
H49A H 0.242514 1.168954 0.414907 0.131 Uiso 1 1 calc R U . . .
H49B H 0.234735 1.101265 0.372974 0.131 Uiso 1 1 calc R U . . .
H49C H 0.194406 1.103681 0.421348 0.131 Uiso 1 1 calc R U . . .
C50 C 0.3064(4) 1.0123(4) 0.4282(3) 0.087(2) Uani 1 1 d . U . . .
H50A H 0.351828 0.996123 0.446024 0.130 Uiso 1 1 calc R U . . .
H50B H 0.262135 0.996574 0.440625 0.130 Uiso 1 1 calc R U . . .
H50C H 0.302464 0.994157 0.392251 0.130 Uiso 1 1 calc R U . . .
C51 C 0.5662(4) 1.2305(4) 0.4794(2) 0.089(2) Uani 1 1 d . U . . .
C52 C 0.5309(5) 1.2793(5) 0.5176(3) 0.128(3) Uani 1 1 d . U . . .
H52A H 0.495812 1.253694 0.532326 0.192 Uiso 1 1 calc R U . . .
H52B H 0.570449 1.302318 0.544101 0.192 Uiso 1 1 calc R U . . .
H52C H 0.503822 1.313323 0.501148 0.192 Uiso 1 1 calc R U . . .
C53 C 0.6138(6) 1.1819(6) 0.5089(4) 0.183(5) Uani 1 1 d . U . . .
H53A H 0.637742 1.149377 0.485658 0.274 Uiso 1 1 calc R U . . .
H53B H 0.652602 1.208815 0.533969 0.274 Uiso 1 1 calc R U . . .
H53C H 0.580987 1.157014 0.525738 0.274 Uiso 1 1 calc R U . . .
C54 C 0.6210(7) 1.2696(8) 0.4562(4) 0.218(6) Uani 1 1 d . U . . .
H54A H 0.643456 1.237832 0.431617 0.327 Uiso 1 1 calc R U . . .
H54B H 0.594115 1.303645 0.439565 0.327 Uiso 1 1 calc R U . . .
H54C H 0.660742 1.292640 0.482519 0.327 Uiso 1 1 calc R U . . .
C55 C 0.6244(3) 0.9869(3) 0.23948(19) 0.0446(12) Uani 1 1 d . U . . .
H55 H 0.645425 1.027541 0.261037 0.054 Uiso 1 1 calc R U . . .
C56 C 0.6445(3) 0.9753(3) 0.18893(18) 0.0432(11) Uani 1 1 d . U . . .
C57 C 0.6234(3) 0.9147(3) 0.15091(19) 0.0477(12) Uani 1 1 d . U . . .
C58 C 0.6482(4) 0.9113(3) 0.1021(2) 0.0560(14) Uani 1 1 d . U . . .
C59 C 0.6912(3) 0.9674(3) 0.0950(2) 0.0586(15) Uani 1 1 d . U . . .
H59 H 0.707733 0.964703 0.063482 0.070 Uiso 1 1 calc R U . . .
C60 C 0.7121(3) 1.0286(3) 0.1315(2) 0.0520(13) Uani 1 1 d . U . . .
C61 C 0.6887(3) 1.0302(3) 0.1776(2) 0.0508(13) Uani 1 1 d . U . . .
H61 H 0.702350 1.069264 0.202971 0.061 Uiso 1 1 calc R U . . .
C62 C 0.7582(4) 1.0880(3) 0.1181(2) 0.0694(16) Uani 1 1 d . U . . .
C63 C 0.7545(4) 1.1565(3) 0.1547(3) 0.082(2) Uani 1 1 d . U . . .
H63A H 0.702012 1.169052 0.153811 0.123 Uiso 1 1 calc R U . . .
H63B H 0.775526 1.151334 0.188788 0.123 Uiso 1 1 calc R U . . .
H63C H 0.783549 1.192348 0.144639 0.123 Uiso 1 1 calc R U . . .
C64 C 0.7247(7) 1.1021(5) 0.0648(3) 0.142(4) Uani 1 1 d . U . . .
H64A H 0.672111 1.114015 0.064479 0.213 Uiso 1 1 calc R U . . .
H64B H 0.753645 1.139850 0.057038 0.213 Uiso 1 1 calc R U . . .
H64C H 0.727392 1.061028 0.039605 0.213 Uiso 1 1 calc R U . . .
C65 C 0.8412(5) 1.0690(5) 0.1200(5) 0.165(4) Uani 1 1 d . U . . .
H65A H 0.844192 1.025826 0.096989 0.247 Uiso 1 1 calc R U . . .
H65B H 0.870084 1.105010 0.109964 0.247 Uiso 1 1 calc R U . . .
H65C H 0.862061 1.063995 0.154114 0.247 Uiso 1 1 calc R U . . .
C66 C 0.6277(5) 0.8463(3) 0.0601(3) 0.087(2) Uani 1 1 d . U . . .
C67 C 0.6643(6) 0.7829(4) 0.0790(3) 0.128(3) Uani 1 1 d . U . . .
H67A H 0.718821 0.791663 0.087881 0.192 Uiso 1 1 calc R U . . .
H67B H 0.643352 0.774977 0.108581 0.192 Uiso 1 1 calc R U . . .
H67C H 0.653607 0.742570 0.052490 0.192 Uiso 1 1 calc R U . . .
C68 C 0.6603(6) 0.8543(4) 0.0110(3) 0.125(3) Uani 1 1 d . U . . .
H68A H 0.715036 0.861482 0.018816 0.187 Uiso 1 1 calc R U . . .
H68B H 0.647439 0.812850 -0.014271 0.187 Uiso 1 1 calc R U . . .
H68C H 0.638505 0.893502 -0.001901 0.187 Uiso 1 1 calc R U . . .
C69 C 0.5408(6) 0.8351(5) 0.0455(3) 0.132(3) Uani 1 1 d . U . . .
H69A H 0.519864 0.875445 0.033880 0.197 Uiso 1 1 calc R U . . .
H69B H 0.529136 0.795141 0.018676 0.197 Uiso 1 1 calc R U . . .
H69C H 0.518881 0.827548 0.074768 0.197 Uiso 1 1 calc R U . . .
C70 C 0.4000(3) 0.7633(3) 0.20149(18) 0.0438(11) Uani 1 1 d . U . . .
H70 H 0.350011 0.747266 0.187483 0.053 Uiso 1 1 calc R U . . .
C71 C 0.4387(3) 0.7241(3) 0.23624(18) 0.0425(11) Uani 1 1 d . U . . .
C72 C 0.3968(3) 0.6646(3) 0.2429(2) 0.0531(13) Uani 1 1 d . U . . .
H72 H 0.347359 0.655052 0.224862 0.064 Uiso 1 1 calc R U . . .
C73 C 0.4254(4) 0.6207(3) 0.2744(2) 0.0607(14) Uani 1 1 d . U . . .
C74 C 0.4999(4) 0.6389(3) 0.3013(2) 0.0605(14) Uani 1 1 d . U . . .
H74 H 0.520433 0.609799 0.323242 0.073 Uiso 1 1 calc R U . . .
C75 C 0.5446(3) 0.6953(3) 0.29817(19) 0.0506(12) Uani 1 1 d . U . . .
C76 C 0.5138(3) 0.7405(3) 0.26379(18) 0.0435(11) Uani 1 1 d . U . . .
C77 C 0.6255(4) 0.7114(3) 0.3294(2) 0.0679(16) Uani 1 1 d . U . . .
C78 C 0.6461(5) 0.6569(5) 0.3636(3) 0.119(3) Uani 1 1 d . U . . .
H78A H 0.644364 0.611514 0.342593 0.178 Uiso 1 1 calc R U . . .
H78B H 0.696828 0.667750 0.382366 0.178 Uiso 1 1 calc R U . . .
H78C H 0.609979 0.657463 0.387011 0.178 Uiso 1 1 calc R U . . .
C79 C 0.6859(4) 0.7101(4) 0.2937(3) 0.084(2) Uani 1 1 d . U . . .
H79A H 0.682970 0.665489 0.271621 0.126 Uiso 1 1 calc R U . . .
H79B H 0.676549 0.745802 0.273549 0.126 Uiso 1 1 calc R U . . .
H79C H 0.736128 0.718201 0.313766 0.126 Uiso 1 1 calc R U . . .
C80 C 0.6293(4) 0.7823(4) 0.3651(3) 0.091(2) Uani 1 1 d . U . . .
H80A H 0.591230 0.782488 0.387149 0.137 Uiso 1 1 calc R U . . .
H80B H 0.679294 0.790628 0.385308 0.137 Uiso 1 1 calc R U . . .
H80C H 0.619715 0.818229 0.345091 0.137 Uiso 1 1 calc R U . . .
C81 C 0.3804(5) 0.5564(4) 0.2800(3) 0.096(2) Uani 1 1 d . U . . .
C82 C 0.2961(6) 0.5642(6) 0.2733(6) 0.189(5) Uani 1 1 d . U . . .
H82A H 0.284289 0.603022 0.297691 0.284 Uiso 1 1 calc R U . . .
H82B H 0.278508 0.571969 0.239308 0.284 Uiso 1 1 calc R U . . .
H82C H 0.271060 0.522512 0.278437 0.284 Uiso 1 1 calc R U . . .
C83 C 0.3981(10) 0.5372(9) 0.3281(6) 0.294(8) Uani 1 1 d . U . . .
H83A H 0.390883 0.575769 0.354231 0.441 Uiso 1 1 calc R U . . .
H83B H 0.365046 0.498388 0.329764 0.441 Uiso 1 1 calc R U . . .
H83C H 0.450591 0.524372 0.333085 0.441 Uiso 1 1 calc R U . . .
C84 C 0.3917(11) 0.4989(5) 0.2430(7) 0.291(8) Uani 1 1 d . U . . .
H84A H 0.379920 0.510589 0.209605 0.436 Uiso 1 1 calc R U . . .
H84B H 0.444186 0.486337 0.248660 0.436 Uiso 1 1 calc R U . . .
H84C H 0.358641 0.460353 0.245339 0.436 Uiso 1 1 calc R U . . .
N1 N 0.4240(2) 0.8184(2) 0.18628(14) 0.0422(9) Uani 1 1 d . U . . .
N2 N 0.5807(2) 0.9483(2) 0.25893(14) 0.0406(9) Uani 1 1 d . U . . .
N3 N 0.2930(2) 0.9288(2) 0.25261(14) 0.0410(9) Uani 1 1 d . U . . .
N4 N 0.4411(2) 1.0760(2) 0.25918(14) 0.0395(9) Uani 1 1 d . U . . .
O1 O 0.4255(2) 0.95833(16) 0.18440(11) 0.0423(8) Uani 1 1 d . U . . .
O2 O 0.2712(2) 1.05473(17) 0.20997(13) 0.0480(8) Uani 1 1 d . U . . .
O3 O 0.3408(2) 1.06194(19) 0.33398(12) 0.0521(9) Uani 1 1 d . U . . .
O4 O 0.44425(18) 0.92606(18) 0.29380(11) 0.0418(8) Uani 1 1 d . U . . .
O5 O 0.5551(2) 0.79380(19) 0.25948(13) 0.0531(9) Uani 1 1 d . U . . .
O6 O 0.5808(2) 0.86351(19) 0.15890(14) 0.0622(11) Uani 1 1 d . U . . .
C183 C 0.8712(17) 0.1031(13) 0.5453(12) 0.141(4) Uani 0.436(11) 1 d D U P A 3
C184 C 0.911(2) 0.0486(16) 0.5603(13) 0.137(5) Uani 0.436(11) 1 d D U P A 3
H184 H 0.933735 0.050782 0.594060 0.165 Uiso 0.436(11) 1 calc R U P A 3
C185 C 0.9168(18) -0.0103(16) 0.5230(11) 0.145(5) Uani 0.436(11) 1 d D U P A 3
H185 H 0.942780 -0.046743 0.534606 0.174 Uiso 0.436(11) 1 calc R U P A 3
C186 C 0.8895(16) -0.0210(15) 0.4726(12) 0.144(5) Uani 0.436(11) 1 d D U P A 3
H186 H 0.892158 -0.060997 0.448476 0.173 Uiso 0.436(11) 1 calc R U P A 3
C187 C 0.8557(18) 0.0428(14) 0.4646(14) 0.144(5) Uani 0.436(11) 1 d D U P A 3
H187 H 0.840297 0.043285 0.430055 0.172 Uiso 0.436(11) 1 calc R U P A 3
C188 C 0.840(3) 0.104(2) 0.4951(13) 0.140(5) Uani 0.436(11) 1 d D U P A 3
H188 H 0.812862 0.139774 0.483747 0.169 Uiso 0.436(11) 1 calc R U P A 3
C189 C 0.856(2) 0.1743(15) 0.5717(14) 0.175(9) Uani 0.436(11) 1 d D U P A 3
H18A H 0.825101 0.197732 0.548135 0.263 Uiso 0.436(11) 1 calc R U P A 3
H18B H 0.829668 0.170676 0.599919 0.263 Uiso 0.436(11) 1 calc R U P A 3
H18C H 0.903985 0.200318 0.584161 0.263 Uiso 0.436(11) 1 calc R U P A 3
C1A C 0.8682(13) 0.0381(12) 0.4945(8) 0.134(4) Uani 0.564(11) 1 d D U P A 4
C2A C 0.830(3) 0.0974(15) 0.4921(11) 0.138(5) Uani 0.564(11) 1 d D U P A 4
H2A H 0.800961 0.105104 0.462039 0.166 Uiso 0.564(11) 1 calc R U P A 4
C3A C 0.8371(13) 0.1460(14) 0.5372(8) 0.147(5) Uani 0.564(11) 1 d D U P A 4
H3A H 0.809041 0.185472 0.534916 0.177 Uiso 0.564(11) 1 calc R U P A 4
C4A C 0.8799(14) 0.1455(14) 0.5862(9) 0.151(5) Uani 0.564(11) 1 d D U P A 4
H4A H 0.884201 0.180031 0.615262 0.181 Uiso 0.564(11) 1 calc R U P A 4
C5A C 0.9129(15) 0.0835(13) 0.5810(9) 0.145(5) Uani 0.564(11) 1 d D U P A 4
H5A H 0.942442 0.075294 0.610822 0.174 Uiso 0.564(11) 1 calc R U P A 4
C6A C 0.9111(18) 0.0302(14) 0.5398(9) 0.141(4) Uani 0.564(11) 1 d D U P A 4
H6A H 0.938036 -0.009809 0.542623 0.169 Uiso 0.564(11) 1 calc R U P A 4
C7A C 0.8570(15) -0.0071(15) 0.4418(8) 0.171(7) Uani 0.564(11) 1 d D U P A 4
H7A1 H 0.883780 -0.049183 0.443152 0.257 Uiso 0.564(11) 1 calc R U P A 4
H7A2 H 0.803262 -0.018396 0.430473 0.257 Uiso 0.564(11) 1 calc R U P A 4
H7A3 H 0.876784 0.017634 0.418324 0.257 Uiso 0.564(11) 1 calc R U P A 4
C176 C 0.4432(12) 1.3106(11) 0.2652(9) 0.157(4) Uani 0.622(11) 1 d D U P B 5
C177 C 0.4936(14) 1.3201(16) 0.3111(9) 0.155(4) Uani 0.622(11) 1 d D U P B 5
H177 H 0.477951 1.308700 0.340212 0.186 Uiso 0.622(11) 1 calc R U P B 5
C178 C 0.5667(14) 1.3467(11) 0.3128(9) 0.171(5) Uani 0.622(11) 1 d D U P B 5
H178 H 0.601732 1.360298 0.342545 0.206 Uiso 0.622(11) 1 calc R U P B 5
C179 C 0.5813(13) 1.3505(13) 0.2632(9) 0.174(5) Uani 0.622(11) 1 d D U P B 5
H179 H 0.633584 1.355881 0.262547 0.209 Uiso 0.622(11) 1 calc R U P B 5
C180 C 0.5400(13) 1.3484(11) 0.2166(8) 0.167(5) Uani 0.622(11) 1 d D U P B 5
H180 H 0.556553 1.359693 0.187708 0.200 Uiso 0.622(11) 1 calc R U P B 5
C181 C 0.4656(12) 1.3250(14) 0.2217(9) 0.158(4) Uani 0.622(11) 1 d D U P B 5
H181 H 0.428509 1.318987 0.192656 0.189 Uiso 0.622(11) 1 calc R U P B 5
C182 C 0.3633(13) 1.2826(15) 0.2679(10) 0.205(8) Uani 0.622(11) 1 d D U P B 5
H18D H 0.360421 1.276320 0.302139 0.307 Uiso 0.622(11) 1 calc R U P B 5
H18E H 0.326275 1.315147 0.258249 0.307 Uiso 0.622(11) 1 calc R U P B 5
H18F H 0.352693 1.238792 0.244941 0.307 Uiso 0.622(11) 1 calc R U P B 5
C1D C 0.5194(17) 1.3406(19) 0.2475(13) 0.161(5) Uani 0.378(11) 1 d D U P B 6
C2D C 0.469(2) 1.327(3) 0.2008(11) 0.165(5) Uani 0.378(11) 1 d D U P B 6
H2D H 0.479000 1.333793 0.168898 0.198 Uiso 0.378(11) 1 calc R U P B 6
C3D C 0.4016(16) 1.3019(15) 0.2139(13) 0.157(5) Uani 0.378(11) 1 d D U P B 6
H3D H 0.356597 1.296881 0.190357 0.189 Uiso 0.378(11) 1 calc R U P B 6
C4D C 0.401(2) 1.284(3) 0.2615(13) 0.163(5) Uani 0.378(11) 1 d D U P B 6
H4D H 0.359398 1.253218 0.259383 0.196 Uiso 0.378(11) 1 calc R U P B 6
C5D C 0.440(2) 1.2964(18) 0.3115(13) 0.164(5) Uani 0.378(11) 1 d D U P B 6
H5D H 0.429545 1.288886 0.343039 0.196 Uiso 0.378(11) 1 calc R U P B 6
C6D C 0.502(2) 1.325(3) 0.2937(16) 0.161(5) Uani 0.378(11) 1 d D U P B 6
H6D H 0.543106 1.336836 0.319843 0.193 Uiso 0.378(11) 1 calc R U P B 6
C7D C 0.5947(19) 1.380(2) 0.2736(17) 0.188(9) Uani 0.378(11) 1 d D U P B 6
H7D1 H 0.606226 1.372757 0.308142 0.282 Uiso 0.378(11) 1 calc R U P B 6
H7D2 H 0.635562 1.364272 0.255273 0.282 Uiso 0.378(11) 1 calc R U P B 6
H7D3 H 0.589519 1.429310 0.273777 0.282 Uiso 0.378(11) 1 calc R U P B 6
C190 C 0.6315(17) 0.5375(15) 0.4986(10) 0.160(5) Uani 0.501(12) 1 d D U P C 7
C191 C 0.653(3) 0.6018(19) 0.4910(14) 0.160(5) Uani 0.501(12) 1 d D U P C 7
H191 H 0.651572 0.609730 0.457830 0.192 Uiso 0.501(12) 1 calc R U P C 7
C192 C 0.6769(17) 0.6559(18) 0.5321(10) 0.167(5) Uani 0.501(12) 1 d D U P C 7
H192 H 0.698210 0.697176 0.526441 0.201 Uiso 0.501(12) 1 calc R U P C 7
C193 C 0.669(2) 0.6481(17) 0.5830(11) 0.174(6) Uani 0.501(12) 1 d D U P C 7
H193 H 0.688138 0.680018 0.612295 0.208 Uiso 0.501(12) 1 calc R U P C 7
C194 C 0.6296(17) 0.5883(16) 0.5827(11) 0.165(6) Uani 0.501(12) 1 d D U P C 7
H194 H 0.617419 0.583477 0.614364 0.198 Uiso 0.501(12) 1 calc R U P C 7
C195 C 0.604(2) 0.5329(18) 0.5440(11) 0.166(5) Uani 0.501(12) 1 d D U P C 7
H195 H 0.572243 0.496406 0.547771 0.199 Uiso 0.501(12) 1 calc R U P C 7
C196 C 0.616(2) 0.4930(19) 0.4453(11) 0.194(9) Uani 0.501(12) 1 d D U P C 7
H19A H 0.600906 0.446414 0.447581 0.291 Uiso 0.501(12) 1 calc R U P C 7
H19B H 0.576511 0.512349 0.424483 0.291 Uiso 0.501(12) 1 calc R U P C 7
H19C H 0.662495 0.492038 0.430164 0.291 Uiso 0.501(12) 1 calc R U P C 7
C1C C 0.6545(16) 0.6064(14) 0.5437(12) 0.161(5) Uani 0.499(12) 1 d D U P C 8
C2C C 0.664(3) 0.602(2) 0.4932(12) 0.160(5) Uani 0.499(12) 1 d D U P C 8
H2C H 0.692086 0.633101 0.479973 0.192 Uiso 0.499(12) 1 calc R U P C 8
C3C C 0.6237(18) 0.5421(15) 0.4661(14) 0.164(5) Uani 0.499(12) 1 d D U P C 8
H3C H 0.613927 0.546066 0.431815 0.196 Uiso 0.499(12) 1 calc R U P C 8
C4C C 0.5919(18) 0.4773(15) 0.4713(12) 0.172(6) Uani 0.499(12) 1 d D U P C 8
H4C H 0.571739 0.439283 0.446489 0.207 Uiso 0.499(12) 1 calc R U P C 8
C5C C 0.5995(17) 0.4867(16) 0.5229(12) 0.171(6) Uani 0.499(12) 1 d D U P C 8
H5C H 0.583600 0.449446 0.536656 0.206 Uiso 0.499(12) 1 calc R U P C 8
C6C C 0.629(2) 0.5470(15) 0.5578(13) 0.162(5) Uani 0.499(12) 1 d D U P C 8
H6C H 0.631084 0.546571 0.592477 0.194 Uiso 0.499(12) 1 calc R U P C 8
C7C C 0.676(2) 0.6794(15) 0.5739(13) 0.196(9) Uani 0.499(12) 1 d D U P C 8
H7C1 H 0.691511 0.708528 0.551769 0.293 Uiso 0.499(12) 1 calc R U P C 8
H7C2 H 0.631869 0.698316 0.587905 0.293 Uiso 0.499(12) 1 calc R U P C 8
H7C3 H 0.716878 0.677541 0.601227 0.293 Uiso 0.499(12) 1 calc R U P C 8
Zn3 Zn 0.82952(3) 0.36280(3) 0.21851(2) 0.04351(16) Uani 1 1 d . U . D 8
Zn4 Zn 1.04031(3) 0.52890(3) 0.25965(2) 0.04442(16) Uani 1 1 d . U . D 8
C85 C 0.9417(3) 0.3442(2) 0.14401(17) 0.0410(11) Uani 1 1 d . U . D 8
C86 C 0.9422(3) 0.4149(2) 0.14148(17) 0.0403(11) Uani 1 1 d . U . D 8
C87 C 0.9675(3) 0.4390(3) 0.10122(18) 0.0510(13) Uani 1 1 d . U . D 8
H87 H 0.969248 0.486495 0.100798 0.061 Uiso 1 1 calc R U . D 8
C88 C 0.9900(4) 0.3932(3) 0.0620(2) 0.0664(16) Uani 1 1 d . U . D 8
H88 H 1.007119 0.409783 0.035034 0.080 Uiso 1 1 calc R U . D 8
C89 C 0.9875(4) 0.3229(3) 0.0622(2) 0.0695(18) Uani 1 1 d . U . D 8
H89 H 1.001961 0.291857 0.035229 0.083 Uiso 1 1 calc R U . D 8
C90 C 0.9634(4) 0.2985(3) 0.1027(2) 0.0590(15) Uani 1 1 d . U . D 8
H90 H 0.961616 0.250908 0.102606 0.071 Uiso 1 1 calc R U . D 8
C91 C 0.8816(3) 0.5198(2) 0.17238(16) 0.0372(10) Uani 1 1 d . U . D 8
C92 C 0.8311(3) 0.5187(3) 0.12703(19) 0.0499(13) Uani 1 1 d . U . D 8
H92 H 0.822866 0.478436 0.102257 0.060 Uiso 1 1 calc R U . D 8
C93 C 0.7936(3) 0.5778(3) 0.1195(2) 0.0598(15) Uani 1 1 d . U . D 8
H93 H 0.759995 0.577432 0.089366 0.072 Uiso 1 1 calc R U . D 8
C94 C 0.8050(4) 0.6371(3) 0.1557(2) 0.0645(16) Uani 1 1 d . U . D 8
H94 H 0.780472 0.677190 0.149654 0.077 Uiso 1 1 calc R U . D 8
C95 C 0.8533(3) 0.6376(3) 0.2013(2) 0.0546(14) Uani 1 1 d . U . D 8
H95 H 0.860536 0.677876 0.226083 0.066 Uiso 1 1 calc R U . D 8
C96 C 0.8910(3) 0.5778(2) 0.21035(18) 0.0399(11) Uani 1 1 d . U . D 8
C97 C 0.8294(3) 0.4687(3) 0.31376(17) 0.0421(11) Uani 1 1 d . U . D 8
C98 C 0.7847(3) 0.4955(3) 0.35007(19) 0.0546(14) Uani 1 1 d . U . D 8
H98 H 0.733044 0.501898 0.339809 0.065 Uiso 1 1 calc R U . D 8
C99 C 0.8155(4) 0.5132(3) 0.4017(2) 0.0664(17) Uani 1 1 d . U . D 8
H99 H 0.784573 0.531320 0.425493 0.080 Uiso 1 1 calc R U . D 8
C100 C 0.8910(4) 0.5037(3) 0.4171(2) 0.0613(15) Uani 1 1 d . U . D 8
H100 H 0.911901 0.516319 0.451475 0.074 Uiso 1 1 calc R U . D 8
C101 C 0.9364(3) 0.4756(3) 0.38197(18) 0.0519(13) Uani 1 1 d . U . D 8
H101 H 0.987967 0.469364 0.392679 0.062 Uiso 1 1 calc R U . D 8
C102 C 0.9055(3) 0.4563(3) 0.33034(17) 0.0417(11) Uani 1 1 d . U . D 8
C103 C 1.0077(3) 0.3853(3) 0.30697(17) 0.0422(11) Uani 1 1 d . U . D 8
C104 C 1.0731(3) 0.3861(3) 0.28358(18) 0.0427(11) Uani 1 1 d . U . D 8
C105 C 1.1313(4) 0.3418(3) 0.2958(2) 0.0615(15) Uani 1 1 d . U . D 8
H105 H 1.176526 0.343544 0.282119 0.074 Uiso 1 1 calc R U . D 8
C106 C 1.1224(4) 0.2955(4) 0.3280(2) 0.0743(18) Uani 1 1 d . U . D 8
H106 H 1.161122 0.265523 0.335276 0.089 Uiso 1 1 calc R U . D 8
C107 C 1.0563(4) 0.2937(3) 0.3491(2) 0.0679(17) Uani 1 1 d . U . D 8
H107 H 1.050150 0.261906 0.370329 0.081 Uiso 1 1 calc R U . D 8
C108 C 0.9992(3) 0.3386(3) 0.33922(19) 0.0513(13) Uani 1 1 d . U . D 8
H108 H 0.954959 0.337664 0.354111 0.062 Uiso 1 1 calc R U . D 8
C109 C 0.9236(3) 0.6152(3) 0.29868(18) 0.0441(12) Uani 1 1 d . U . D 8
H109 H 0.876385 0.635599 0.295034 0.053 Uiso 1 1 calc R U . D 8
C110 C 0.9671(3) 0.6292(3) 0.34913(18) 0.0433(11) Uani 1 1 d . U . D 8
C111 C 0.9304(3) 0.6701(3) 0.3868(2) 0.0541(14) Uani 1 1 d . U . D 8
H111 H 0.881878 0.685597 0.377000 0.065 Uiso 1 1 calc R U . D 8
C112 C 0.9631(3) 0.6877(3) 0.4368(2) 0.0596(15) Uani 1 1 d . U . D 8
C113 C 1.0353(3) 0.6621(3) 0.4497(2) 0.0588(15) Uani 1 1 d . U . D 8
H113 H 1.058041 0.673022 0.483819 0.071 Uiso 1 1 calc R U . D 8
C114 C 1.0757(3) 0.6221(3) 0.41611(18) 0.0463(12) Uani 1 1 d . U . D 8
C115 C 1.0407(3) 0.6051(3) 0.36322(17) 0.0430(11) Uani 1 1 d . U . D 8
C116 C 1.1555(3) 0.5970(3) 0.4337(2) 0.0616(15) Uani 1 1 d . U . D 8
C117 C 1.1817(4) 0.6213(4) 0.4917(2) 0.083(2) Uani 1 1 d . U . D 8
H11A H 1.145835 0.603183 0.510222 0.124 Uiso 1 1 calc R U . D 8
H11B H 1.231602 0.604505 0.501254 0.124 Uiso 1 1 calc R U . D 8
H11C H 1.183995 0.671221 0.499675 0.124 Uiso 1 1 calc R U . D 8
C118 C 1.2151(4) 0.6276(4) 0.4069(2) 0.083(2) Uani 1 1 d . U . D 8
H11D H 1.264818 0.611740 0.418089 0.125 Uiso 1 1 calc R U . D 8
H11E H 1.201834 0.612859 0.370582 0.125 Uiso 1 1 calc R U . D 8
H11F H 1.216054 0.677538 0.415147 0.125 Uiso 1 1 calc R U . D 8
C119 C 1.1550(4) 0.5167(4) 0.4235(3) 0.094(2) Uani 1 1 d . U . D 8
H11G H 1.117236 0.498730 0.440666 0.141 Uiso 1 1 calc R U . D 8
H11H H 1.142731 0.499480 0.387377 0.141 Uiso 1 1 calc R U . D 8
H11I H 1.204696 0.501941 0.435972 0.141 Uiso 1 1 calc R U . D 8
C120 C 0.9230(4) 0.7309(5) 0.4781(3) 0.092(2) Uani 1 1 d . U . D 8
C121 C 0.9771(5) 0.7822(5) 0.5145(3) 0.138(4) Uani 1 1 d . U . D 8
H12A H 1.020530 0.758810 0.528115 0.207 Uiso 1 1 calc R U . D 8
H12B H 0.994023 0.817033 0.496975 0.207 Uiso 1 1 calc R U . D 8
H12C H 0.951526 0.803998 0.541869 0.207 Uiso 1 1 calc R U . D 8
C122 C 0.8928(7) 0.6814(6) 0.5101(4) 0.167(4) Uani 1 1 d . U . D 8
H12D H 0.934952 0.658181 0.525708 0.251 Uiso 1 1 calc R U . D 8
H12E H 0.868031 0.707728 0.536264 0.251 Uiso 1 1 calc R U . D 8
H12F H 0.856722 0.647512 0.488420 0.251 Uiso 1 1 calc R U . D 8
C123 C 0.8551(7) 0.7639(7) 0.4559(4) 0.210(6) Uani 1 1 d . U . D 8
H12G H 0.821667 0.729245 0.432640 0.316 Uiso 1 1 calc R U . D 8
H12H H 0.828356 0.785506 0.482691 0.316 Uiso 1 1 calc R U . D 8
H12I H 0.870853 0.798540 0.437797 0.316 Uiso 1 1 calc R U . D 8
C124 C 1.1165(3) 0.4120(3) 0.21093(19) 0.0457(12) Uani 1 1 d . U . D 8
H124 H 1.131018 0.366070 0.207415 0.055 Uiso 1 1 calc R U . D 8
C125 C 1.1373(3) 0.4494(3) 0.17367(18) 0.0438(12) Uani 1 1 d . U . D 8
C126 C 1.1759(3) 0.4110(3) 0.1366(2) 0.0591(15) Uani 1 1 d . U . D 8
H126 H 1.185827 0.364886 0.138669 0.071 Uiso 1 1 calc R U . D 8
C127 C 1.1995(4) 0.4379(3) 0.0979(2) 0.0687(17) Uani 1 1 d . U . D 8
C128 C 1.1822(4) 0.5077(3) 0.0963(2) 0.0673(16) Uani 1 1 d . U . D 8
H128 H 1.196724 0.526749 0.069668 0.081 Uiso 1 1 calc R U . D 8
C129 C 1.1457(3) 0.5498(3) 0.1310(2) 0.0534(13) Uani 1 1 d . U . D 8
C130 C 1.1214(3) 0.5203(3) 0.17177(19) 0.0451(12) Uani 1 1 d . U . D 8
C131 C 1.1280(4) 0.6254(3) 0.1260(2) 0.0662(16) Uani 1 1 d . U . D 8
C132 C 1.1618(5) 0.6470(4) 0.0809(3) 0.106(3) Uani 1 1 d . U . D 8
H13A H 1.216351 0.642539 0.086082 0.159 Uiso 1 1 calc R U . D 8
H13B H 1.139346 0.617332 0.049597 0.159 Uiso 1 1 calc R U . D 8
H13C H 1.150578 0.694441 0.079161 0.159 Uiso 1 1 calc R U . D 8
C133 C 1.0418(4) 0.6333(4) 0.1161(3) 0.0812(19) Uani 1 1 d . U . D 8
H13D H 1.019885 0.601778 0.085494 0.122 Uiso 1 1 calc R U . D 8
H13E H 1.019375 0.622916 0.144436 0.122 Uiso 1 1 calc R U . D 8
H13F H 1.031569 0.680255 0.111996 0.122 Uiso 1 1 calc R U . D 8
C134 C 1.1630(4) 0.6758(3) 0.1749(3) 0.090(2) Uani 1 1 d . U . D 8
H13G H 1.217471 0.670785 0.181148 0.135 Uiso 1 1 calc R U . D 8
H13H H 1.152865 0.722750 0.170827 0.135 Uiso 1 1 calc R U . D 8
H13I H 1.140671 0.665410 0.203267 0.135 Uiso 1 1 calc R U . D 8
C135 C 1.2414(6) 0.3964(5) 0.0576(3) 0.109(3) Uani 1 1 d . U . D 8
C136 C 1.2933(7) 0.4383(6) 0.0365(5) 0.187(5) Uani 1 1 d . U . D 8
H13J H 1.266158 0.475719 0.024379 0.280 Uiso 1 1 calc R U . D 8
H13K H 1.335378 0.457146 0.062618 0.280 Uiso 1 1 calc R U . D 8
H13L H 1.312525 0.409760 0.008718 0.280 Uiso 1 1 calc R U . D 8
C137 C 1.1850(8) 0.3634(8) 0.0135(5) 0.230(6) Uani 1 1 d . U . D 8
H13M H 1.156241 0.398690 -0.000415 0.345 Uiso 1 1 calc R U . D 8
H13N H 1.211259 0.337811 -0.012068 0.345 Uiso 1 1 calc R U . D 8
H13O H 1.150707 0.332311 0.024354 0.345 Uiso 1 1 calc R U . D 8
C138 C 1.2819(11) 0.3397(9) 0.0762(6) 0.283(7) Uani 1 1 d . U . D 8
H13P H 1.247450 0.312257 0.090018 0.424 Uiso 1 1 calc R U . D 8
H13Q H 1.301161 0.310909 0.048416 0.424 Uiso 1 1 calc R U . D 8
H13R H 1.324013 0.358295 0.102316 0.424 Uiso 1 1 calc R U . D 8
C139 C 0.9478(3) 0.2659(3) 0.20070(18) 0.0429(11) Uani 1 1 d . U . D 8
H139 H 0.988848 0.249410 0.184755 0.051 Uiso 1 1 calc R U . D 8
C140 C 0.9277(3) 0.2282(2) 0.23761(18) 0.0423(11) Uani 1 1 d . U . D 8
C141 C 0.9721(3) 0.1699(3) 0.2446(2) 0.0539(13) Uani 1 1 d . U . D 8
H141 H 1.012332 0.160782 0.225927 0.065 Uiso 1 1 calc R U . D 8
C142 C 0.9589(4) 0.1266(3) 0.2772(2) 0.0617(15) Uani 1 1 d . U . D 8
C143 C 0.8982(4) 0.1430(3) 0.3047(2) 0.0589(14) Uani 1 1 d . U . D 8
H143 H 0.888303 0.114076 0.327136 0.071 Uiso 1 1 calc R U . D 8
C144 C 0.8520(3) 0.1983(3) 0.30118(19) 0.0493(12) Uani 1 1 d . U . D 8
C145 C 0.8662(3) 0.2427(3) 0.26621(18) 0.0425(11) Uani 1 1 d . U . D 8
C146 C 0.7865(4) 0.2127(3) 0.3329(2) 0.0668(16) Uani 1 1 d . U . D 8
C147 C 0.7990(4) 0.2846(4) 0.3673(2) 0.086(2) Uani 1 1 d . U . D 8
H14A H 0.757623 0.292642 0.386777 0.129 Uiso 1 1 calc R U . D 8
H14B H 0.846654 0.286632 0.390126 0.129 Uiso 1 1 calc R U . D 8
H14C H 0.800605 0.319682 0.346553 0.129 Uiso 1 1 calc R U . D 8
C148 C 0.7088(4) 0.2086(4) 0.2978(3) 0.0830(19) Uani 1 1 d . U . D 8
H14D H 0.700960 0.163528 0.276192 0.125 Uiso 1 1 calc R U . D 8
H14E H 0.668463 0.215952 0.318169 0.125 Uiso 1 1 calc R U . D 8
H14F H 0.708560 0.243799 0.276980 0.125 Uiso 1 1 calc R U . D 8
C149 C 0.7822(5) 0.1591(5) 0.3683(3) 0.115(3) Uani 1 1 d . U . D 8
H14G H 0.774322 0.113102 0.348038 0.173 Uiso 1 1 calc R U . D 8
H14H H 0.829240 0.161910 0.391734 0.173 Uiso 1 1 calc R U . D 8
H14I H 0.740195 0.168902 0.387013 0.173 Uiso 1 1 calc R U . D 8
C150 C 1.0074(5) 0.0645(4) 0.2838(4) 0.103(2) Uani 1 1 d D U . D 8
C151 C 1.0885(7) 0.0757(6) 0.2814(6) 0.203(5) Uani 1 1 d . U . D 8
H15A H 1.094492 0.109872 0.260500 0.305 Uiso 1 1 calc R U . D 8
H15B H 1.115695 0.091824 0.315214 0.305 Uiso 1 1 calc R U . D 8
H15C H 1.108693 0.032708 0.266811 0.305 Uiso 1 1 calc R U . D 8
C152 C 0.9951(10) 0.0121(7) 0.2318(6) 0.234(6) Uani 1 1 d . U . D 8
H15D H 1.012046 0.033881 0.205882 0.350 Uiso 1 1 calc R U . D 8
H15E H 1.024001 -0.028360 0.235399 0.350 Uiso 1 1 calc R U . D 8
H15F H 0.941552 -0.001546 0.222240 0.350 Uiso 1 1 calc R U . D 8
C153 C 0.9784(9) 0.0183(7) 0.3108(7) 0.272(7) Uani 1 1 d D U . D 8
H15G H 0.923485 0.019935 0.306666 0.408 Uiso 1 1 calc R U . D 8
H15H H 0.992298 -0.028033 0.297939 0.408 Uiso 1 1 calc R U . D 8
H15I H 0.999300 0.031082 0.346342 0.408 Uiso 1 1 calc R U . D 8
C154 C 0.7450(3) 0.4863(3) 0.24117(18) 0.0440(12) Uani 1 1 d . U . D 8
H154 H 0.733923 0.526443 0.262612 0.053 Uiso 1 1 calc R U . D 8
C155 C 0.7010(3) 0.4731(2) 0.19149(17) 0.0394(11) Uani 1 1 d . U . D 8
C156 C 0.7038(3) 0.4124(3) 0.15363(19) 0.0434(11) Uani 1 1 d . U . D 8
C157 C 0.6569(3) 0.4073(3) 0.10499(19) 0.0489(13) Uani 1 1 d . U . D 8
C158 C 0.6111(3) 0.4615(3) 0.0971(2) 0.0535(13) Uani 1 1 d . U . D 8
H158 H 0.580484 0.457645 0.065309 0.064 Uiso 1 1 calc R U . D 8
C159 C 0.6066(3) 0.5226(3) 0.13295(19) 0.0492(12) Uani 1 1 d . U . D 8
C160 C 0.6516(3) 0.5265(3) 0.17984(19) 0.0482(12) Uani 1 1 d . U . D 8
H160 H 0.649573 0.565643 0.204871 0.058 Uiso 1 1 calc R U . D 8
C161 C 0.6579(4) 0.3429(3) 0.0633(2) 0.0775(19) Uani 1 1 d . U . D 8
C162 C 0.7389(5) 0.3321(4) 0.0508(3) 0.110(3) Uani 1 1 d . U . D 8
H16A H 0.738418 0.291647 0.024664 0.165 Uiso 1 1 calc R U . D 8
H16B H 0.756632 0.372209 0.038974 0.165 Uiso 1 1 calc R U . D 8
H16C H 0.772541 0.325811 0.080975 0.165 Uiso 1 1 calc R U . D 8
C163 C 0.6264(5) 0.2798(4) 0.0822(3) 0.111(3) Uani 1 1 d . U . D 8
H16D H 0.575535 0.288227 0.089666 0.167 Uiso 1 1 calc R U . D 8
H16E H 0.624991 0.239033 0.056128 0.167 Uiso 1 1 calc R U . D 8
H16F H 0.659105 0.272730 0.112540 0.167 Uiso 1 1 calc R U . D 8
C164 C 0.6045(5) 0.3496(4) 0.0137(3) 0.109(3) Uani 1 1 d . U . D 8
H16G H 0.553210 0.356375 0.020837 0.164 Uiso 1 1 calc R U . D 8
H16H H 0.622034 0.388651 0.000604 0.164 Uiso 1 1 calc R U . D 8
H16I H 0.605108 0.307856 -0.011197 0.164 Uiso 1 1 calc R U . D 8
C165 C 0.5541(4) 0.5801(3) 0.1189(2) 0.0645(15) Uani 1 1 d . U . D 8
C166 C 0.5705(5) 0.6479(4) 0.1583(3) 0.104(3) Uani 1 1 d . U . D 8
H16J H 0.623400 0.662817 0.161329 0.157 Uiso 1 1 calc R U . D 8
H16K H 0.538429 0.683270 0.147306 0.157 Uiso 1 1 calc R U . D 8
H16L H 0.559799 0.640112 0.190843 0.157 Uiso 1 1 calc R U . D 8
C167 C 0.4714(4) 0.5551(5) 0.1131(4) 0.137(4) Uani 1 1 d . U . D 8
H16M H 0.438755 0.591247 0.104351 0.206 Uiso 1 1 calc R U . D 8
H16N H 0.461692 0.514671 0.086573 0.206 Uiso 1 1 calc R U . D 8
H16O H 0.461192 0.543441 0.144744 0.206 Uiso 1 1 calc R U . D 8
C168 C 0.5694(5) 0.5984(4) 0.0677(2) 0.086(2) Uani 1 1 d . U . D 8
H16P H 0.621978 0.614391 0.070817 0.130 Uiso 1 1 calc R U . D 8
H16Q H 0.559343 0.557699 0.041318 0.130 Uiso 1 1 calc R U . D 8
H16R H 0.536371 0.634305 0.058939 0.130 Uiso 1 1 calc R U . D 8
N5 N 0.9168(2) 0.3205(2) 0.18598(14) 0.0389(9) Uani 1 1 d . U . D 8
N6 N 0.7987(2) 0.4498(2) 0.26075(14) 0.0403(9) Uani 1 1 d . U . D 8
N7 N 0.9413(2) 0.5780(2) 0.25745(14) 0.0403(9) Uani 1 1 d . U . D 8
N8 N 1.0803(2) 0.4329(2) 0.24904(15) 0.0425(9) Uani 1 1 d . U . D 8
O7 O 0.9193(2) 0.46013(16) 0.18238(11) 0.0429(8) Uani 1 1 d . U . D 8
O8 O 0.95042(18) 0.42959(18) 0.29388(11) 0.0429(8) Uani 1 1 d . U . D 8
O9 O 1.0777(2) 0.5675(2) 0.33052(13) 0.0559(10) Uani 1 1 d . U . D 8
O10 O 1.0848(2) 0.55733(18) 0.20438(13) 0.0520(9) Uani 1 1 d . U . D 8
O11 O 0.8236(2) 0.29564(18) 0.26219(13) 0.0503(9) Uani 1 1 d . U . D 8
O12 O 0.7488(2) 0.36256(19) 0.16210(13) 0.0578(10) Uani 1 1 d . U . D 8
C169 C 0.9383(13) 0.8128(11) 0.2650(10) 0.160(5) Uani 0.594(12) 1 d D U P E 1
C170 C 0.9020(16) 0.8256(19) 0.2189(10) 0.164(5) Uani 0.594(12) 1 d D U P E 1
H170 H 0.924763 0.818112 0.189456 0.197 Uiso 0.594(12) 1 calc R U P E 1
C171 C 0.8282(15) 0.8505(14) 0.2193(10) 0.172(5) Uani 0.594(12) 1 d D U P E 1
H171 H 0.798145 0.858436 0.189589 0.206 Uiso 0.594(12) 1 calc R U P E 1
C172 C 0.8007(15) 0.8635(13) 0.2678(9) 0.170(5) Uani 0.594(12) 1 d D U P E 1
H172 H 0.753460 0.883661 0.268549 0.204 Uiso 0.594(12) 1 calc R U P E 1
C173 C 0.8364(14) 0.8495(13) 0.3114(10) 0.172(5) Uani 0.594(12) 1 d D U P E 1
H173 H 0.814671 0.856429 0.341249 0.207 Uiso 0.594(12) 1 calc R U P E 1
C174 C 0.9084(15) 0.8238(17) 0.3092(10) 0.156(5) Uani 0.594(12) 1 d D U P E 1
H174 H 0.937019 0.813771 0.338745 0.187 Uiso 0.594(12) 1 calc R U P E 1
C175 C 1.0158(15) 0.7900(18) 0.2520(13) 0.207(8) Uani 0.594(12) 1 d D U P E 1
H17A H 1.016262 0.787827 0.216110 0.310 Uiso 0.594(12) 1 calc R U P E 1
H17B H 1.055252 0.822801 0.271222 0.310 Uiso 0.594(12) 1 calc R U P E 1
H17C H 1.024964 0.744801 0.260404 0.310 Uiso 0.594(12) 1 calc R U P E 1
C1B C 0.866(2) 0.836(2) 0.2445(11) 0.166(5) Uani 0.406(12) 1 d D U P E 2
C2B C 0.886(2) 0.829(3) 0.2939(13) 0.161(5) Uani 0.406(12) 1 d D U P E 2
H2B H 0.850759 0.840903 0.316381 0.193 Uiso 0.406(12) 1 calc R U P E 2
C3B C 0.9547(18) 0.8044(18) 0.3123(15) 0.161(6) Uani 0.406(12) 1 d D U P E 2
H3B H 0.969748 0.801676 0.346490 0.194 Uiso 0.406(12) 1 calc R U P E 2
C4B C 0.999(2) 0.785(2) 0.2750(13) 0.164(6) Uani 0.406(12) 1 d D U P E 2
H4B H 1.045545 0.763597 0.280449 0.196 Uiso 0.406(12) 1 calc R U P E 2
C5B C 0.965(2) 0.8001(19) 0.2261(14) 0.164(5) Uani 0.406(12) 1 d D U P E 2
H5B H 0.999461 0.790208 0.203409 0.196 Uiso 0.406(12) 1 calc R U P E 2
C6B C 0.898(2) 0.825(3) 0.2001(13) 0.169(5) Uani 0.406(12) 1 d D U P E 2
H6B H 0.882533 0.830373 0.166572 0.203 Uiso 0.406(12) 1 calc R U P E 2
C7B C 0.785(2) 0.858(2) 0.2335(13) 0.197(9) Uani 0.406(12) 1 d D U P E 2
H7B1 H 0.773537 0.862818 0.198309 0.296 Uiso 0.406(12) 1 calc R U P E 2
H7B2 H 0.750416 0.823605 0.240227 0.296 Uiso 0.406(12) 1 calc R U P E 2
H7B3 H 0.779387 0.901985 0.254989 0.296 Uiso 0.406(12) 1 calc R U P E 2
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'
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
O3 Zn1 O2 120.24(16) . . ?
O3 Zn1 N3 103.77(15) . . ?
O2 Zn1 N3 94.67(15) . . ?
O3 Zn1 N4 95.38(15) . . ?
O2 Zn1 N4 102.55(15) . . ?
N3 Zn1 N4 143.10(16) . . ?
O6 Zn2 O5 119.32(17) . . ?
O6 Zn2 N2 95.42(16) . . ?
O5 Zn2 N2 101.72(16) . . ?
O6 Zn2 N1 105.33(17) . . ?
O5 Zn2 N1 95.72(16) . . ?
N2 Zn2 N1 141.69(16) . . ?
C2 C1 O1 121.8(4) . . ?
C2 C1 C6 120.7(5) . . ?
O1 C1 C6 117.4(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.7(5) . . ?
C5 C6 N1 122.6(4) . . ?
C1 C6 N1 119.7(4) . . ?
C8 C7 C12 120.6(5) . . ?
C8 C7 O1 121.8(4) . . ?
C12 C7 O1 117.4(4) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 N4 122.0(4) . . ?
C7 C12 N4 120.0(4) . . ?
C18 C13 C14 117.4(5) . . ?
C18 C13 N2 120.7(4) . . ?
C14 C13 N2 121.8(5) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.6(5) . . ?
C13 C18 O4 117.5(4) . . ?
C17 C18 O4 121.8(5) . . ?
C20 C19 O4 118.2(4) . . ?
C20 C19 C24 119.6(5) . . ?
O4 C19 C24 121.9(5) . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 N3 122.2(5) . . ?
C19 C20 N3 118.8(4) . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
N3 C25 C26 128.3(5) . . ?
N3 C25 H25 115.8 . . ?
C26 C25 H25 115.8 . . ?
C25 C26 C31 126.1(4) . . ?
C25 C26 C27 114.3(4) . . ?
C31 C26 C27 119.6(4) . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 116.0(5) . . ?
C27 C28 C36 123.0(5) . . ?
C29 C28 C36 120.9(5) . . ?
C30 C29 C28 126.2(5) . . ?
C30 C29 H29 116.9 . . ?
C28 C29 H29 116.9 . . ?
C29 C30 C31 116.8(5) . . ?
C29 C30 C32 122.5(5) . . ?
C31 C30 C32 120.6(5) . . ?
O2 C31 C26 122.0(4) . . ?
O2 C31 C30 119.2(4) . . ?
C26 C31 C30 118.8(4) . . ?
C33 C32 C35 107.3(6) . . ?
C33 C32 C30 110.8(5) . . ?
C35 C32 C30 111.5(5) . . ?
C33 C32 C34 109.0(5) . . ?
C35 C32 C34 107.8(6) . . ?
C30 C32 C34 110.3(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 109.5(7) . . ?
C37 C36 C28 110.1(5) . . ?
C38 C36 C28 113.0(5) . . ?
C37 C36 C39 108.8(6) . . ?
C38 C36 C39 106.0(6) . . ?
C28 C36 C39 109.2(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 129.1(5) . . ?
N4 C40 H40 115.4 . . ?
C41 C40 H40 115.4 . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 C40 125.6(4) . . ?
C42 C41 C40 115.0(5) . . ?
C43 C42 C41 122.5(5) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 116.4(5) . . ?
C42 C43 C51 123.0(5) . . ?
C44 C43 C51 120.6(5) . . ?
C45 C44 C43 124.7(5) . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C44 C45 C46 118.0(5) . . ?
C44 C45 C47 120.7(4) . . ?
C46 C45 C47 121.3(5) . . ?
O3 C46 C41 122.2(4) . . ?
O3 C46 C45 118.8(5) . . ?
C41 C46 C45 119.0(4) . . ?
C49 C47 C50 110.4(6) . . ?
C49 C47 C48 107.4(5) . . ?
C50 C47 C48 106.6(5) . . ?
C49 C47 C45 109.5(5) . . ?
C50 C47 C45 110.5(5) . . ?
C48 C47 C45 112.4(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C54 110.0(9) . . ?
C52 C51 C43 112.8(6) . . ?
C54 C51 C43 112.1(6) . . ?
C52 C51 C53 106.6(7) . . ?
C54 C51 C53 106.7(9) . . ?
C43 C51 C53 108.4(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 C56 128.5(5) . . ?
N2 C55 H55 115.8 . . ?
C56 C55 H55 115.8 . . ?
C61 C56 C57 119.5(5) . . ?
C61 C56 C55 115.1(4) . . ?
C57 C56 C55 125.4(5) . . ?
O6 C57 C56 121.9(5) . . ?
O6 C57 C58 119.7(5) . . ?
C56 C57 C58 118.4(5) . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 C66 122.1(5) . . ?
C57 C58 C66 120.3(5) . . ?
C58 C59 C60 125.4(5) . . ?
C58 C59 H59 117.3 . . ?
C60 C59 H59 117.3 . . ?
C61 C60 C59 115.8(5) . . ?
C61 C60 C62 124.0(5) . . ?
C59 C60 C62 120.1(5) . . ?
C60 C61 C56 123.2(5) . . ?
C60 C61 H61 118.4 . . ?
C56 C61 H61 118.4 . . ?
C65 C62 C63 108.9(7) . . ?
C65 C62 C60 109.0(6) . . ?
C63 C62 C60 112.3(5) . . ?
C65 C62 C64 110.9(8) . . ?
C63 C62 C64 105.5(6) . . ?
C60 C62 C64 110.3(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C69 C66 C67 111.6(7) . . ?
C69 C66 C58 110.6(6) . . ?
C67 C66 C58 109.0(7) . . ?
C69 C66 C68 107.2(7) . . ?
C67 C66 C68 107.2(7) . . ?
C58 C66 C68 111.2(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C70 C71 129.6(5) . . ?
N1 C70 H70 115.2 . . ?
C71 C70 H70 115.2 . . ?
C72 C71 C70 115.3(5) . . ?
C72 C71 C76 119.7(5) . . ?
C70 C71 C76 125.0(5) . . ?
C73 C72 C71 123.1(6) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C72 C73 C74 115.6(5) . . ?
C72 C73 C81 122.3(6) . . ?
C74 C73 C81 122.0(6) . . ?
C75 C74 C73 125.9(5) . . ?
C75 C74 H74 117.1 . . ?
C73 C74 H74 117.1 . . ?
C74 C75 C76 117.7(5) . . ?
C74 C75 C77 122.4(5) . . ?
C76 C75 C77 119.9(5) . . ?
O5 C76 C71 122.9(5) . . ?
O5 C76 C75 119.1(5) . . ?
C71 C76 C75 118.0(5) . . ?
C80 C77 C79 110.3(6) . . ?
C80 C77 C75 110.6(5) . . ?
C79 C77 C75 110.5(5) . . ?
C80 C77 C78 106.8(6) . . ?
C79 C77 C78 107.6(6) . . ?
C75 C77 C78 111.0(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C81 C83 107.7(12) . . ?
C84 C81 C82 105.1(12) . . ?
C83 C81 C82 104.5(11) . . ?
C84 C81 C73 111.5(7) . . ?
C83 C81 C73 114.0(9) . . ?
C82 C81 C73 113.4(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C70 N1 C6 118.2(4) . . ?
C70 N1 Zn2 119.3(3) . . ?
C6 N1 Zn2 122.4(3) . . ?
C55 N2 C13 118.7(4) . . ?
C55 N2 Zn2 120.2(3) . . ?
C13 N2 Zn2 120.9(3) . . ?
C25 N3 C20 117.0(4) . . ?
C25 N3 Zn1 120.5(3) . . ?
C20 N3 Zn1 122.4(3) . . ?
C40 N4 C12 118.5(4) . . ?
C40 N4 Zn1 119.5(3) . . ?
C12 N4 Zn1 121.6(3) . . ?
C1 O1 C7 117.5(3) . . ?
C31 O2 Zn1 128.2(3) . . ?
C46 O3 Zn1 127.9(3) . . ?
C19 O4 C18 118.1(3) . . ?
C76 O5 Zn2 127.4(3) . . ?
C57 O6 Zn2 127.6(3) . . ?
C184 C183 C188 123(3) . . ?
C184 C183 C189 134(3) . . ?
C188 C183 C189 102(3) . . ?
C183 C184 C185 118(3) . . ?
C183 C184 H184 121.1 . . ?
C185 C184 H184 121.1 . . ?
C186 C185 C184 129(3) . . ?
C186 C185 H185 115.7 . . ?
C184 C185 H185 115.7 . . ?
C185 C186 C187 105(3) . . ?
C185 C186 H186 127.7 . . ?
C187 C186 H186 127.7 . . ?
C188 C187 C186 136(4) . . ?
C188 C187 H187 112.0 . . ?
C186 C187 H187 112.0 . . ?
C183 C188 C187 109(3) . . ?
C183 C188 H188 125.3 . . ?
C187 C188 H188 125.3 . . ?
C183 C189 H18A 109.5 . . ?
C183 C189 H18B 109.5 . . ?
H18A C189 H18B 109.5 . . ?
C183 C189 H18C 109.5 . . ?
H18A C189 H18C 109.5 . . ?
H18B C189 H18C 109.5 . . ?
C2A C1A C6A 119(2) . . ?
C2A C1A C7A 109(2) . . ?
C6A C1A C7A 132(2) . . ?
C1A C2A C3A 116(3) . . ?
C1A C2A H2A 121.9 . . ?
C3A C2A H2A 121.9 . . ?
C2A C3A C4A 131(3) . . ?
C2A C3A H3A 114.6 . . ?
C4A C3A H3A 114.6 . . ?
C5A C4A C3A 104(2) . . ?
C5A C4A H4A 127.9 . . ?
C3A C4A H4A 127.9 . . ?
C4A C5A C6A 132(2) . . ?
C4A C5A H5A 114.0 . . ?
C6A C5A H5A 114.0 . . ?
C1A C6A C5A 118(2) . . ?
C1A C6A H6A 121.2 . . ?
C5A C6A H6A 121.2 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C181 C176 C177 121(2) . . ?
C181 C176 C182 124(2) . . ?
C177 C176 C182 115(2) . . ?
C178 C177 C176 119(2) . . ?
C178 C177 H177 120.4 . . ?
C176 C177 H177 120.4 . . ?
C177 C178 C179 111(2) . . ?
C177 C178 H178 124.7 . . ?
C179 C178 H178 124.7 . . ?
C180 C179 C178 137(2) . . ?
C180 C179 H179 111.4 . . ?
C178 C179 H179 111.4 . . ?
C179 C180 C181 104.1(17) . . ?
C179 C180 H180 128.0 . . ?
C181 C180 H180 128.0 . . ?
C176 C181 C180 126.1(19) . . ?
C176 C181 H181 117.0 . . ?
C180 C181 H181 117.0 . . ?
C176 C182 H18D 109.5 . . ?
C176 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C176 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C2D C1D C6D 125(3) . . ?
C2D C1D C7D 142(3) . . ?
C6D C1D C7D 93(3) . . ?
C3D C2D C1D 103.5(14) . . ?
C3D C2D H2D 128.3 . . ?
C1D C2D H2D 128.3 . . ?
C4D C3D C2D 121(3) . . ?
C4D C3D H3D 119.7 . . ?
C2D C3D H3D 119.7 . . ?
C3D C4D C5D 143(4) . . ?
C3D C4D C6D 98(3) . . ?
C5D C4D C6D 45.9(17) . . ?
C3D C4D H4D 108.7 . . ?
C5D C4D H4D 108.7 . . ?
C6D C4D H4D 151.5 . . ?
C4D C5D C6D 88(3) . . ?
C4D C5D H5D 135.8 . . ?
C6D C5D H5D 135.8 . . ?
C5D C6D C1D 138(4) . . ?
C5D C6D C4D 45.8(17) . . ?
C1D C6D C4D 93(3) . . ?
C5D C6D H6D 110.8 . . ?
C1D C6D H6D 110.8 . . ?
C4D C6D H6D 156.4 . . ?
C1D C7D H7D1 109.5 . . ?
C1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C191 C190 C195 118(3) . . ?
C191 C190 C196 105(3) . . ?
C195 C190 C196 133(3) . . ?
C190 C191 C192 121(4) . . ?
C190 C191 H191 119.4 . . ?
C192 C191 H191 119.4 . . ?
C191 C192 C193 120(4) . . ?
C191 C192 H192 119.9 . . ?
C193 C192 H192 119.9 . . ?
C194 C193 C192 111(3) . . ?
C194 C193 H193 124.6 . . ?
C192 C193 H193 124.6 . . ?
C193 C194 C195 132(3) . . ?
C193 C194 H194 114.1 . . ?
C195 C194 H194 114.1 . . ?
C194 C195 C190 113(3) . . ?
C194 C195 H195 123.6 . . ?
C190 C195 H195 123.6 . . ?
C190 C196 H19A 109.5 . . ?
C190 C196 H19B 109.5 . . ?
H19A C196 H19B 109.5 . . ?
C190 C196 H19C 109.5 . . ?
H19A C196 H19C 109.5 . . ?
H19B C196 H19C 109.5 . . ?
C6C C1C C2C 117(3) . . ?
C6C C1C C7C 132(3) . . ?
C2C C1C C7C 111(3) . . ?
C1C C2C C3C 107(3) . . ?
C1C C2C H2C 126.4 . . ?
C3C C2C H2C 126.4 . . ?
C2C C3C C4C 143(4) . . ?
C2C C3C H3C 108.4 . . ?
C4C C3C H3C 108.4 . . ?
C5C C4C C3C 99(3) . . ?
C5C C4C H4C 130.3 . . ?
C3C C4C H4C 130.3 . . ?
C4C C5C C6C 127(3) . . ?
C4C C5C H5C 116.6 . . ?
C6C C5C H5C 116.6 . . ?
C1C C6C C5C 124(3) . . ?
C1C C6C H6C 118.1 . . ?
C5C C6C H6C 118.1 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
O12 Zn3 O11 119.08(17) . . ?
O12 Zn3 N6 94.99(15) . . ?
O11 Zn3 N6 102.40(15) . . ?
O12 Zn3 N5 104.21(16) . . ?
O11 Zn3 N5 95.68(15) . . ?
N6 Zn3 N5 142.82(16) . . ?
O9 Zn4 O10 121.98(16) . . ?
O9 Zn4 N8 104.62(16) . . ?
O10 Zn4 N8 94.76(15) . . ?
O9 Zn4 N7 95.08(15) . . ?
O10 Zn4 N7 102.82(16) . . ?
N8 Zn4 N7 141.08(16) . . ?
C86 C85 C90 117.3(4) . . ?
C86 C85 N5 120.3(4) . . ?
C90 C85 N5 122.4(4) . . ?
C87 C86 C85 121.1(4) . . ?
C87 C86 O7 121.8(4) . . ?
C85 C86 O7 117.1(4) . . ?
C88 C87 C86 120.2(5) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 120.3(5) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C90 119.8(5) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C85 121.3(5) . . ?
C89 C90 H90 119.4 . . ?
C85 C90 H90 119.4 . . ?
C96 C91 C92 120.9(5) . . ?
C96 C91 O7 117.8(4) . . ?
C92 C91 O7 121.1(4) . . ?
C93 C92 C91 119.1(5) . . ?
C93 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
C94 C93 C92 120.9(5) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C93 C94 C95 120.0(5) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.3(5) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 118.7(4) . . ?
C91 C96 N7 120.7(4) . . ?
C95 C96 N7 120.6(4) . . ?
C98 C97 C102 118.2(4) . . ?
C98 C97 N6 122.2(5) . . ?
C102 C97 N6 119.5(4) . . ?
C97 C98 C99 121.4(5) . . ?
C97 C98 H98 119.3 . . ?
C99 C98 H98 119.3 . . ?
C100 C99 C98 119.8(5) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C99 C100 C101 120.1(5) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 C102 120.5(5) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
O8 C102 C97 118.2(4) . . ?
O8 C102 C101 121.6(5) . . ?
C97 C102 C101 120.0(5) . . ?
C108 C103 O8 122.2(5) . . ?
C108 C103 C104 120.5(5) . . ?
O8 C103 C104 117.2(4) . . ?
C105 C104 C103 118.3(5) . . ?
C105 C104 N8 121.5(5) . . ?
C103 C104 N8 120.1(4) . . ?
C106 C105 C104 120.8(6) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C107 C106 C105 119.9(6) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.5(6) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C107 C108 C103 119.8(5) . . ?
C107 C108 H108 120.1 . . ?
C103 C108 H108 120.1 . . ?
N7 C109 C110 128.7(5) . . ?
N7 C109 H109 115.6 . . ?
C110 C109 H109 115.6 . . ?
C115 C110 C111 119.5(4) . . ?
C115 C110 C109 125.4(4) . . ?
C111 C110 C109 115.1(5) . . ?
C112 C111 C110 122.9(5) . . ?
C112 C111 H111 118.5 . . ?
C110 C111 H111 118.5 . . ?
C111 C112 C113 116.2(5) . . ?
C111 C112 C120 123.2(6) . . ?
C113 C112 C120 120.6(5) . . ?
C114 C113 C112 125.4(5) . . ?
C114 C113 H113 117.3 . . ?
C112 C113 H113 117.3 . . ?
C113 C114 C115 117.5(5) . . ?
C113 C114 C116 121.7(5) . . ?
C115 C114 C116 120.8(5) . . ?
O9 C115 C110 122.7(4) . . ?
O9 C115 C114 118.9(5) . . ?
C110 C115 C114 118.5(4) . . ?
C118 C116 C114 110.0(5) . . ?
C118 C116 C119 111.0(6) . . ?
C114 C116 C119 110.6(5) . . ?
C118 C116 C117 106.5(5) . . ?
C114 C116 C117 111.9(5) . . ?
C119 C116 C117 106.7(6) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C116 C119 H11G 109.5 . . ?
C116 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C116 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C123 C120 C121 111.9(9) . . ?
C123 C120 C112 112.2(6) . . ?
C121 C120 C112 112.1(6) . . ?
C123 C120 C122 105.6(9) . . ?
C121 C120 C122 106.0(7) . . ?
C112 C120 C122 108.5(7) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N8 C124 C125 129.2(5) . . ?
N8 C124 H124 115.4 . . ?
C125 C124 H124 115.4 . . ?
C126 C125 C124 115.1(5) . . ?
C126 C125 C130 119.8(5) . . ?
C124 C125 C130 125.1(4) . . ?
C127 C126 C125 123.2(5) . . ?
C127 C126 H126 118.4 . . ?
C125 C126 H126 118.4 . . ?
C126 C127 C128 115.9(5) . . ?
C126 C127 C135 123.3(6) . . ?
C128 C127 C135 120.7(6) . . ?
C129 C128 C127 125.3(5) . . ?
C129 C128 H128 117.3 . . ?
C127 C128 H128 117.3 . . ?
C128 C129 C130 117.8(5) . . ?
C128 C129 C131 121.9(5) . . ?
C130 C129 C131 120.2(5) . . ?
O10 C130 C125 122.1(4) . . ?
O10 C130 C129 120.0(5) . . ?
C125 C130 C129 117.8(5) . . ?
C133 C131 C134 109.5(6) . . ?
C133 C131 C129 110.3(5) . . ?
C134 C131 C129 110.4(5) . . ?
C133 C131 C132 107.4(6) . . ?
C134 C131 C132 107.7(6) . . ?
C129 C131 C132 111.4(5) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C138 C135 C136 109.9(11) . . ?
C138 C135 C137 105.7(12) . . ?
C136 C135 C137 104.9(9) . . ?
C138 C135 C127 112.1(7) . . ?
C136 C135 C127 114.3(8) . . ?
C137 C135 C127 109.3(8) . . ?
C135 C136 H13J 109.5 . . ?
C135 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C135 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C135 C137 H13M 109.5 . . ?
C135 C137 H13N 109.5 . . ?
H13M C137 H13N 109.5 . . ?
C135 C137 H13O 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C135 C138 H13P 109.5 . . ?
C135 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C135 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
N5 C139 C140 129.1(5) . . ?
N5 C139 H139 115.5 . . ?
C140 C139 H139 115.5 . . ?
C139 C140 C141 115.6(5) . . ?
C139 C140 C145 125.7(5) . . ?
C141 C140 C145 118.7(5) . . ?
C142 C141 C140 123.2(5) . . ?
C142 C141 H141 118.4 . . ?
C140 C141 H141 118.4 . . ?
C141 C142 C143 116.1(5) . . ?
C141 C142 C150 122.1(6) . . ?
C143 C142 C150 121.8(6) . . ?
C144 C143 C142 125.4(5) . . ?
C144 C143 H143 117.3 . . ?
C142 C143 H143 117.3 . . ?
C143 C144 C145 117.7(5) . . ?
C143 C144 C146 122.1(5) . . ?
C145 C144 C146 120.2(5) . . ?
O11 C145 C140 122.0(4) . . ?
O11 C145 C144 119.2(5) . . ?
C140 C145 C144 118.8(5) . . ?
C147 C146 C144 110.7(5) . . ?
C147 C146 C148 109.4(6) . . ?
C144 C146 C148 110.5(5) . . ?
C147 C146 C149 106.9(6) . . ?
C144 C146 C149 111.5(6) . . ?
C148 C146 C149 107.6(6) . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C146 C148 H14D 109.5 . . ?
C146 C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
C146 C148 H14F 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C146 C149 H14G 109.5 . . ?
C146 C149 H14H 109.5 . . ?
H14G C149 H14H 109.5 . . ?
C146 C149 H14I 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C153 C150 C151 124.6(10) . . ?
C153 C150 C142 115.1(8) . . ?
C151 C150 C142 114.7(7) . . ?
C153 C150 C152 94.5(11) . . ?
C151 C150 C152 92.0(10) . . ?
C142 C150 C152 108.1(7) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
N6 C154 C155 128.8(5) . . ?
N6 C154 H154 115.6 . . ?
C155 C154 H154 115.6 . . ?
C154 C155 C160 115.3(4) . . ?
C154 C155 C156 125.5(4) . . ?
C160 C155 C156 119.2(4) . . ?
O12 C156 C155 121.6(4) . . ?
O12 C156 C157 119.5(4) . . ?
C155 C156 C157 118.9(5) . . ?
C158 C157 C156 117.9(5) . . ?
C158 C157 C161 121.5(5) . . ?
C156 C157 C161 120.6(5) . . ?
C157 C158 C159 125.4(5) . . ?
C157 C158 H158 117.3 . . ?
C159 C158 H158 117.3 . . ?
C160 C159 C158 116.1(5) . . ?
C160 C159 C165 123.6(5) . . ?
C158 C159 C165 120.3(5) . . ?
C159 C160 C155 122.5(5) . . ?
C159 C160 H160 118.7 . . ?
C155 C160 H160 118.7 . . ?
C162 C161 C157 110.7(5) . . ?
C162 C161 C163 111.6(7) . . ?
C157 C161 C163 108.0(6) . . ?
C162 C161 C164 108.3(7) . . ?
C157 C161 C164 111.5(5) . . ?
C163 C161 C164 106.7(6) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C167 C165 C159 109.7(6) . . ?
C167 C165 C166 111.0(7) . . ?
C159 C165 C166 112.0(5) . . ?
C167 C165 C168 108.6(6) . . ?
C159 C165 C168 109.7(5) . . ?
C166 C165 C168 105.8(6) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C165 C167 H16M 109.5 . . ?
C165 C167 H16N 109.5 . . ?
H16M C167 H16N 109.5 . . ?
C165 C167 H16O 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C165 C168 H16P 109.5 . . ?
C165 C168 H16Q 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
C165 C168 H16R 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
C139 N5 C85 118.4(4) . . ?
C139 N5 Zn3 119.6(3) . . ?
C85 N5 Zn3 121.8(3) . . ?
C154 N6 C97 119.1(4) . . ?
C154 N6 Zn3 119.9(3) . . ?
C97 N6 Zn3 120.6(3) . . ?
C109 N7 C96 117.8(4) . . ?
C109 N7 Zn4 120.3(3) . . ?
C96 N7 Zn4 121.8(3) . . ?
C124 N8 C104 117.5(4) . . ?
C124 N8 Zn4 120.2(3) . . ?
C104 N8 Zn4 122.2(3) . . ?
C86 O7 C91 118.4(3) . . ?
C102 O8 C103 118.4(4) . . ?
C115 O9 Zn4 127.5(3) . . ?
C130 O10 Zn4 128.3(3) . . ?
C145 O11 Zn3 127.9(3) . . ?
C156 O12 Zn3 128.0(3) . . ?
C174 C169 C170 125(3) . . ?
C174 C169 C175 133(3) . . ?
C170 C169 C175 102(2) . . ?
C169 C170 C171 115(2) . . ?
C169 C170 H170 122.4 . . ?
C171 C170 H170 122.4 . . ?
C170 C171 C172 117(3) . . ?
C170 C171 H171 121.4 . . ?
C172 C171 H171 121.4 . . ?
C173 C172 C171 126(3) . . ?
C173 C172 H172 116.9 . . ?
C171 C172 H172 116.9 . . ?
C172 C173 C174 115(3) . . ?
C172 C173 H173 122.6 . . ?
C174 C173 H173 122.6 . . ?
C169 C174 C173 122(3) . . ?
C169 C174 H174 119.2 . . ?
C173 C174 H174 119.2 . . ?
C169 C175 H17A 109.5 . . ?
C169 C175 H17B 109.5 . . ?
H17A C175 H17B 109.5 . . ?
C169 C175 H17C 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C2B C1B C6B 137(4) . . ?
C2B C1B C7B 112(2) . . ?
C6B C1B C7B 110(2) . . ?
C2B C1B C5B 92(3) . . ?
C6B C1B C5B 45.0(17) . . ?
C7B C1B C5B 155.0(19) . . ?
C1B C2B C3B 123(4) . . ?
C1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C4B C3B C2B 113(4) . . ?
C4B C3B H3B 123.6 . . ?
C2B C3B H3B 123.6 . . ?
C3B C4B C5B 112(4) . . ?
C3B C4B H4B 124.0 . . ?
C5B C4B H4B 124.0 . . ?
C6B C5B C4B 144(4) . . ?
C6B C5B C1B 44.0(17) . . ?
C4B C5B C1B 100(3) . . ?
C6B C5B H5B 108.2 . . ?
C4B C5B H5B 108.2 . . ?
C1B C5B H5B 152.1 . . ?
C1B C6B C5B 91(3) . . ?
C1B C6B H6B 134.5 . . ?
C5B C6B H6B 134.5 . . ?
C1B C7B H7B1 109.5 . . ?
C1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.932(3) . ?
Zn1 O2 1.939(3) . ?
Zn1 N3 2.008(4) . ?
Zn1 N4 2.009(4) . ?
Zn2 O6 1.920(4) . ?
Zn2 O5 1.929(4) . ?
Zn2 N2 1.998(4) . ?
Zn2 N1 1.999(4) . ?
C1 C2 1.389(7) . ?
C1 O1 1.395(5) . ?
C1 C6 1.397(7) . ?
C2 C3 1.377(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9300 . ?
C6 N1 1.421(6) . ?
C7 C8 1.385(6) . ?
C7 C12 1.395(7) . ?
C7 O1 1.396(5) . ?
C8 C9 1.377(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.427(6) . ?
C13 C18 1.383(7) . ?
C13 C14 1.390(7) . ?
C13 N2 1.435(6) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(7) . ?
C17 H17 0.9300 . ?
C18 O4 1.401(6) . ?
C19 C20 1.385(7) . ?
C19 O4 1.391(6) . ?
C19 C24 1.404(7) . ?
C20 C21 1.380(7) . ?
C20 N3 1.441(6) . ?
C21 C22 1.381(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.306(6) . ?
C25 C26 1.418(7) . ?
C25 H25 0.9300 . ?
C26 C31 1.420(7) . ?
C26 C27 1.423(7) . ?
C27 C28 1.369(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(7) . ?
C28 C36 1.530(7) . ?
C29 C30 1.379(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.445(7) . ?
C30 C32 1.535(7) . ?
C31 O2 1.298(6) . ?
C32 C33 1.523(9) . ?
C32 C35 1.531(8) . ?
C32 C34 1.536(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.508(9) . ?
C36 C38 1.526(9) . ?
C36 C39 1.547(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N4 1.302(6) . ?
C40 C41 1.431(7) . ?
C40 H40 0.9300 . ?
C41 C46 1.415(7) . ?
C41 C42 1.422(7) . ?
C42 C43 1.371(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(8) . ?
C43 C51 1.529(8) . ?
C44 C45 1.379(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.429(6) . ?
C45 C47 1.542(8) . ?
C46 O3 1.299(6) . ?
C47 C49 1.531(9) . ?
C47 C50 1.532(9) . ?
C47 C48 1.537(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.491(10) . ?
C51 C54 1.493(12) . ?
C51 C53 1.530(13) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N2 1.295(6) . ?
C55 C56 1.437(7) . ?
C55 H55 0.9300 . ?
C56 C61 1.416(7) . ?
C56 C57 1.424(7) . ?
C57 O6 1.305(6) . ?
C57 C58 1.436(7) . ?
C58 C59 1.379(8) . ?
C58 C66 1.540(8) . ?
C59 C60 1.410(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(7) . ?
C60 C62 1.530(8) . ?
C61 H61 0.9300 . ?
C62 C65 1.513(11) . ?
C62 C63 1.523(9) . ?
C62 C64 1.542(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C69 1.526(12) . ?
C66 C67 1.539(11) . ?
C66 C68 1.547(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 N1 1.304(6) . ?
C70 C71 1.419(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.418(7) . ?
C71 C76 1.419(7) . ?
C72 C73 1.363(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.409(8) . ?
C73 C81 1.516(9) . ?
C74 C75 1.366(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.446(7) . ?
C75 C77 1.540(8) . ?
C76 O5 1.292(6) . ?
C77 C80 1.532(9) . ?
C77 C79 1.535(9) . ?
C77 C78 1.542(9) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C84 1.401(14) . ?
C81 C83 1.402(13) . ?
C81 C82 1.485(13) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C183 C184 1.376(19) . ?
C183 C188 1.380(19) . ?
C183 C189 1.494(19) . ?
C184 C185 1.401(18) . ?
C184 H184 0.9300 . ?
C185 C186 1.347(18) . ?
C185 H185 0.9300 . ?
C186 C187 1.429(18) . ?
C186 H186 0.9300 . ?
C187 C188 1.380(19) . ?
C187 H187 0.9300 . ?
C188 H188 0.9300 . ?
C189 H18A 0.9600 . ?
C189 H18B 0.9600 . ?
C189 H18C 0.9600 . ?
C1A C2A 1.357(17) . ?
C1A C6A 1.373(17) . ?
C1A C7A 1.515(17) . ?
C2A C3A 1.389(17) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.421(17) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.347(17) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.376(17) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C176 C181 1.364(16) . ?
C176 C177 1.390(17) . ?
C176 C182 1.517(17) . ?
C177 C178 1.372(17) . ?
C177 H177 0.9300 . ?
C178 C179 1.409(18) . ?
C178 H178 0.9300 . ?
C179 C180 1.348(17) . ?
C179 H179 0.9300 . ?
C180 C181 1.415(17) . ?
C180 H180 0.9300 . ?
C181 H181 0.9300 . ?
C182 H18D 0.9600 . ?
C182 H18E 0.9600 . ?
C182 H18F 0.9600 . ?
C1D C2D 1.403(10) . ?
C1D C6D 1.408(10) . ?
C1D C7D 1.535(19) . ?
C2D C3D 1.402(10) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.387(10) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.395(10) . ?
C4D C6D 1.95(6) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.397(10) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?
C7D H7D1 0.9600 . ?
C7D H7D2 0.9600 . ?
C7D H7D3 0.9600 . ?
C190 C191 1.363(19) . ?
C190 C195 1.394(18) . ?
C190 C196 1.524(18) . ?
C191 C192 1.395(19) . ?
C191 H191 0.9300 . ?
C192 C193 1.431(18) . ?
C192 H192 0.9300 . ?
C193 C194 1.343(18) . ?
C193 H193 0.9300 . ?
C194 C195 1.377(18) . ?
C194 H194 0.9300 . ?
C195 H195 0.9300 . ?
C196 H19A 0.9600 . ?
C196 H19B 0.9600 . ?
C196 H19C 0.9600 . ?
C1C C6C 1.372(18) . ?
C1C C2C 1.380(19) . ?
C1C C7C 1.521(18) . ?
C2C C3C 1.382(19) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.414(18) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.354(18) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.406(18) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
Zn3 O12 1.920(4) . ?
Zn3 O11 1.922(3) . ?
Zn3 N6 2.003(4) . ?
Zn3 N5 2.003(4) . ?
Zn4 O9 1.933(3) . ?
Zn4 O10 1.939(3) . ?
Zn4 N8 2.005(4) . ?
Zn4 N7 2.007(4) . ?
C85 C86 1.394(7) . ?
C85 C90 1.401(7) . ?
C85 N5 1.417(6) . ?
C86 C87 1.383(7) . ?
C86 O7 1.399(5) . ?
C87 C88 1.370(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.375(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.382(8) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.373(6) . ?
C91 C92 1.397(6) . ?
C91 O7 1.400(5) . ?
C92 C93 1.372(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.364(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.385(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.396(7) . ?
C95 H95 0.9300 . ?
C96 N7 1.435(6) . ?
C97 C98 1.383(7) . ?
C97 C102 1.390(7) . ?
C97 N6 1.428(6) . ?
C98 C99 1.393(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.360(8) . ?
C99 H99 0.9300 . ?
C100 C101 1.378(8) . ?
C100 H100 0.9300 . ?
C101 C102 1.396(6) . ?
C101 H101 0.9300 . ?
C102 O8 1.389(6) . ?
C103 C108 1.386(7) . ?
C103 O8 1.390(6) . ?
C103 C104 1.395(7) . ?
C104 C105 1.393(7) . ?
C104 N8 1.431(6) . ?
C105 C106 1.381(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.374(9) . ?
C106 H106 0.9300 . ?
C107 C108 1.376(8) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C109 N7 1.297(6) . ?
C109 C110 1.434(7) . ?
C109 H109 0.9300 . ?
C110 C115 1.411(7) . ?
C110 C111 1.420(7) . ?
C111 C112 1.363(7) . ?
C111 H111 0.9300 . ?
C112 C113 1.396(8) . ?
C112 C120 1.538(8) . ?
C113 C114 1.379(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.442(6) . ?
C114 C116 1.536(8) . ?
C115 O9 1.304(6) . ?
C116 C118 1.530(9) . ?
C116 C119 1.543(9) . ?
C116 C117 1.545(8) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C120 C123 1.471(12) . ?
C120 C121 1.487(10) . ?
C120 C122 1.542(13) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C124 N8 1.297(6) . ?
C124 C125 1.425(7) . ?
C124 H124 0.9300 . ?
C125 C126 1.406(7) . ?
C125 C130 1.428(7) . ?
C126 C127 1.361(8) . ?
C126 H126 0.9300 . ?
C127 C128 1.408(8) . ?
C127 C135 1.525(9) . ?
C128 C129 1.375(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.440(7) . ?
C129 C131 1.541(8) . ?
C130 O10 1.293(6) . ?
C131 C133 1.521(9) . ?
C131 C134 1.535(9) . ?
C131 C132 1.546(9) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
C133 H13F 0.9600 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C135 C138 1.453(14) . ?
C135 C136 1.457(12) . ?
C135 C137 1.472(14) . ?
C136 H13J 0.9600 . ?
C136 H13K 0.9600 . ?
C136 H13L 0.9600 . ?
C137 H13M 0.9600 . ?
C137 H13N 0.9600 . ?
C137 H13O 0.9600 . ?
C138 H13P 0.9600 . ?
C138 H13Q 0.9600 . ?
C138 H13R 0.9600 . ?
C139 N5 1.304(6) . ?
C139 C140 1.418(7) . ?
C139 H139 0.9300 . ?
C140 C141 1.419(7) . ?
C140 C145 1.425(7) . ?
C141 C142 1.363(7) . ?
C141 H141 0.9300 . ?
C142 C143 1.400(8) . ?
C142 C150 1.520(9) . ?
C143 C144 1.373(8) . ?
C143 H143 0.9300 . ?
C144 C145 1.434(7) . ?
C144 C146 1.537(8) . ?
C145 O11 1.300(6) . ?
C146 C147 1.532(9) . ?
C146 C148 1.537(9) . ?
C146 C149 1.543(9) . ?
C147 H14A 0.9600 . ?
C147 H14B 0.9600 . ?
C147 H14C 0.9600 . ?
C148 H14D 0.9600 . ?
C148 H14E 0.9600 . ?
C148 H14F 0.9600 . ?
C149 H14G 0.9600 . ?
C149 H14H 0.9600 . ?
C149 H14I 0.9600 . ?
C150 C153 1.389(11) . ?
C150 C151 1.456(13) . ?
C150 C152 1.563(15) . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C152 H15D 0.9600 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C153 H15G 0.9600 . ?
C153 H15H 0.9600 . ?
C153 H15I 0.9600 . ?
C154 N6 1.301(6) . ?
C154 C155 1.420(6) . ?
C154 H154 0.9300 . ?
C155 C160 1.420(7) . ?
C155 C156 1.427(7) . ?
C156 O12 1.298(6) . ?
C156 C157 1.427(7) . ?
C157 C158 1.373(7) . ?
C157 C161 1.532(8) . ?
C158 C159 1.406(7) . ?
C158 H158 0.9300 . ?
C159 C160 1.376(7) . ?
C159 C165 1.533(7) . ?
C160 H160 0.9300 . ?
C161 C162 1.525(10) . ?
C161 C163 1.539(10) . ?
C161 C164 1.542(8) . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
C163 H16D 0.9600 . ?
C163 H16E 0.9600 . ?
C163 H16F 0.9600 . ?
C164 H16G 0.9600 . ?
C164 H16H 0.9600 . ?
C164 H16I 0.9600 . ?
C165 C167 1.506(10) . ?
C165 C166 1.535(9) . ?
C165 C168 1.545(8) . ?
C166 H16J 0.9600 . ?
C166 H16K 0.9600 . ?
C166 H16L 0.9600 . ?
C167 H16M 0.9600 . ?
C167 H16N 0.9600 . ?
C167 H16O 0.9600 . ?
C168 H16P 0.9600 . ?
C168 H16Q 0.9600 . ?
C168 H16R 0.9600 . ?
C169 C174 1.358(17) . ?
C169 C170 1.376(17) . ?
C169 C175 1.516(18) . ?
C170 C171 1.400(17) . ?
C170 H170 0.9300 . ?
C171 C172 1.442(17) . ?
C171 H171 0.9300 . ?
C172 C173 1.322(17) . ?
C172 H172 0.9300 . ?
C173 C174 1.380(17) . ?
C173 H173 0.9300 . ?
C174 H174 0.9300 . ?
C175 H17A 0.9600 . ?
C175 H17B 0.9600 . ?
C175 H17C 0.9600 . ?
C1B C2B 1.359(19) . ?
C1B C6B 1.387(19) . ?
C1B C7B 1.492(19) . ?
C1B C5B 2.00(5) . ?
C2B C3B 1.373(19) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.368(19) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.450(19) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.410(19) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.0(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C1 -2.9(8) . . . . ?
C4 C5 C6 N1 178.5(5) . . . . ?
C2 C1 C6 C5 3.5(7) . . . . ?
O1 C1 C6 C5 178.8(4) . . . . ?
C2 C1 C6 N1 -177.9(4) . . . . ?
O1 C1 C6 N1 -2.5(7) . . . . ?
C12 C7 C8 C9 -3.8(8) . . . . ?
O1 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 2.0(9) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C7 -1.4(8) . . . . ?
C10 C11 C12 N4 -178.8(5) . . . . ?
C8 C7 C12 C11 3.4(7) . . . . ?
O1 C7 C12 C11 178.5(4) . . . . ?
C8 C7 C12 N4 -179.1(5) . . . . ?
O1 C7 C12 N4 -4.0(7) . . . . ?
C18 C13 C14 C15 -2.1(8) . . . . ?
N2 C13 C14 C15 -179.5(5) . . . . ?
C13 C14 C15 C16 -0.8(10) . . . . ?
C14 C15 C16 C17 2.2(10) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C14 C13 C18 C17 3.5(8) . . . . ?
N2 C13 C18 C17 -179.0(5) . . . . ?
C14 C13 C18 O4 179.2(5) . . . . ?
N2 C13 C18 O4 -3.3(7) . . . . ?
C16 C17 C18 C13 -2.2(8) . . . . ?
C16 C17 C18 O4 -177.7(5) . . . . ?
O4 C19 C20 C21 178.2(4) . . . . ?
C24 C19 C20 C21 3.8(7) . . . . ?
O4 C19 C20 N3 -3.3(6) . . . . ?
C24 C19 C20 N3 -177.8(4) . . . . ?
C19 C20 C21 C22 -3.7(8) . . . . ?
N3 C20 C21 C22 177.9(5) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C23 C24 C19 -0.5(9) . . . . ?
C20 C19 C24 C23 -1.7(7) . . . . ?
O4 C19 C24 C23 -176.0(5) . . . . ?
N3 C25 C26 C31 -1.5(9) . . . . ?
N3 C25 C26 C27 178.1(5) . . . . ?
C25 C26 C27 C28 -178.5(5) . . . . ?
C31 C26 C27 C28 1.1(8) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C26 C27 C28 C36 178.2(5) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C36 C28 C29 C30 -179.7(6) . . . . ?
C28 C29 C30 C31 1.7(9) . . . . ?
C28 C29 C30 C32 178.8(6) . . . . ?
C25 C26 C31 O2 1.4(8) . . . . ?
C27 C26 C31 O2 -178.1(5) . . . . ?
C25 C26 C31 C30 179.8(5) . . . . ?
C27 C26 C31 C30 0.3(7) . . . . ?
C29 C30 C31 O2 176.9(5) . . . . ?
C32 C30 C31 O2 -0.3(8) . . . . ?
C29 C30 C31 C26 -1.6(7) . . . . ?
C32 C30 C31 C26 -178.7(5) . . . . ?
C29 C30 C32 C33 124.9(6) . . . . ?
C31 C30 C32 C33 -58.0(7) . . . . ?
C29 C30 C32 C35 5.4(9) . . . . ?
C31 C30 C32 C35 -177.5(6) . . . . ?
C29 C30 C32 C34 -114.3(6) . . . . ?
C31 C30 C32 C34 62.7(7) . . . . ?
C27 C28 C36 C37 124.7(7) . . . . ?
C29 C28 C36 C37 -56.0(8) . . . . ?
C27 C28 C36 C38 1.9(9) . . . . ?
C29 C28 C36 C38 -178.8(6) . . . . ?
C27 C28 C36 C39 -115.9(7) . . . . ?
C29 C28 C36 C39 63.4(8) . . . . ?
N4 C40 C41 C46 -3.1(9) . . . . ?
N4 C40 C41 C42 176.9(5) . . . . ?
C46 C41 C42 C43 0.5(8) . . . . ?
C40 C41 C42 C43 -179.6(5) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C41 C42 C43 C51 178.9(6) . . . . ?
C42 C43 C44 C45 -0.7(9) . . . . ?
C51 C43 C44 C45 -179.7(6) . . . . ?
C43 C44 C45 C46 1.0(9) . . . . ?
C43 C44 C45 C47 -179.8(6) . . . . ?
C42 C41 C46 O3 -179.1(5) . . . . ?
C40 C41 C46 O3 0.9(8) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
C40 C41 C46 C45 179.9(5) . . . . ?
C44 C45 C46 O3 178.4(5) . . . . ?
C47 C45 C46 O3 -0.8(8) . . . . ?
C44 C45 C46 C41 -0.6(8) . . . . ?
C47 C45 C46 C41 -179.8(5) . . . . ?
C44 C45 C47 C49 120.4(6) . . . . ?
C46 C45 C47 C49 -60.4(7) . . . . ?
C44 C45 C47 C50 -117.8(6) . . . . ?
C46 C45 C47 C50 61.5(7) . . . . ?
C44 C45 C47 C48 1.2(8) . . . . ?
C46 C45 C47 C48 -179.6(5) . . . . ?
C42 C43 C51 C52 141.7(8) . . . . ?
C44 C43 C51 C52 -39.3(11) . . . . ?
C42 C43 C51 C54 16.9(12) . . . . ?
C44 C43 C51 C54 -164.2(9) . . . . ?
C42 C43 C51 C53 -100.5(9) . . . . ?
C44 C43 C51 C53 78.4(9) . . . . ?
N2 C55 C56 C61 175.0(5) . . . . ?
N2 C55 C56 C57 -4.6(9) . . . . ?
C61 C56 C57 O6 -177.9(5) . . . . ?
C55 C56 C57 O6 1.6(9) . . . . ?
C61 C56 C57 C58 0.3(8) . . . . ?
C55 C56 C57 C58 179.9(5) . . . . ?
O6 C57 C58 C59 178.2(5) . . . . ?
C56 C57 C58 C59 -0.1(8) . . . . ?
O6 C57 C58 C66 -2.6(9) . . . . ?
C56 C57 C58 C66 179.1(6) . . . . ?
C57 C58 C59 C60 -0.9(9) . . . . ?
C66 C58 C59 C60 179.9(6) . . . . ?
C58 C59 C60 C61 1.7(9) . . . . ?
C58 C59 C60 C62 -178.3(6) . . . . ?
C59 C60 C61 C56 -1.4(8) . . . . ?
C62 C60 C61 C56 178.6(6) . . . . ?
C57 C56 C61 C60 0.5(8) . . . . ?
C55 C56 C61 C60 -179.1(5) . . . . ?
C61 C60 C62 C65 103.2(8) . . . . ?
C59 C60 C62 C65 -76.8(9) . . . . ?
C61 C60 C62 C63 -17.6(9) . . . . ?
C59 C60 C62 C63 162.5(6) . . . . ?
C61 C60 C62 C64 -134.9(7) . . . . ?
C59 C60 C62 C64 45.2(9) . . . . ?
C59 C58 C66 C69 -119.8(7) . . . . ?
C57 C58 C66 C69 61.0(9) . . . . ?
C59 C58 C66 C67 117.2(7) . . . . ?
C57 C58 C66 C67 -62.0(9) . . . . ?
C59 C58 C66 C68 -0.9(11) . . . . ?
C57 C58 C66 C68 180.0(7) . . . . ?
N1 C70 C71 C72 -177.5(5) . . . . ?
N1 C70 C71 C76 2.8(8) . . . . ?
C70 C71 C72 C73 179.4(5) . . . . ?
C76 C71 C72 C73 -0.9(8) . . . . ?
C71 C72 C73 C74 1.2(9) . . . . ?
C71 C72 C73 C81 -178.5(6) . . . . ?
C72 C73 C74 C75 -0.4(9) . . . . ?
C81 C73 C74 C75 179.3(6) . . . . ?
C73 C74 C75 C76 -0.7(9) . . . . ?
C73 C74 C75 C77 179.6(6) . . . . ?
C72 C71 C76 O5 179.9(5) . . . . ?
C70 C71 C76 O5 -0.4(8) . . . . ?
C72 C71 C76 C75 -0.3(7) . . . . ?
C70 C71 C76 C75 179.4(5) . . . . ?
C74 C75 C76 O5 -179.1(5) . . . . ?
C77 C75 C76 O5 0.6(7) . . . . ?
C74 C75 C76 C71 1.0(7) . . . . ?
C77 C75 C76 C71 -179.2(5) . . . . ?
C74 C75 C77 C80 -119.0(7) . . . . ?
C76 C75 C77 C80 61.2(7) . . . . ?
C74 C75 C77 C79 118.6(6) . . . . ?
C76 C75 C77 C79 -61.1(7) . . . . ?
C74 C75 C77 C78 -0.7(9) . . . . ?
C76 C75 C77 C78 179.6(6) . . . . ?
C72 C73 C81 C84 87.2(13) . . . . ?
C74 C73 C81 C84 -92.5(13) . . . . ?
C72 C73 C81 C83 -150.6(12) . . . . ?
C74 C73 C81 C83 29.7(14) . . . . ?
C72 C73 C81 C82 -31.2(12) . . . . ?
C74 C73 C81 C82 149.1(9) . . . . ?
C71 C70 N1 C6 173.1(5) . . . . ?
C71 C70 N1 Zn2 -3.3(7) . . . . ?
C5 C6 N1 C70 -31.7(7) . . . . ?
C1 C6 N1 C70 149.7(5) . . . . ?
C5 C6 N1 Zn2 144.5(4) . . . . ?
C1 C6 N1 Zn2 -34.1(6) . . . . ?
C56 C55 N2 C13 173.1(5) . . . . ?
C56 C55 N2 Zn2 -2.3(7) . . . . ?
C18 C13 N2 C55 146.9(5) . . . . ?
C14 C13 N2 C55 -35.7(7) . . . . ?
C18 C13 N2 Zn2 -37.7(6) . . . . ?
C14 C13 N2 Zn2 139.6(4) . . . . ?
C26 C25 N3 C20 175.1(5) . . . . ?
C26 C25 N3 Zn1 -2.2(7) . . . . ?
C21 C20 N3 C25 -32.4(7) . . . . ?
C19 C20 N3 C25 149.2(5) . . . . ?
C21 C20 N3 Zn1 144.9(4) . . . . ?
C19 C20 N3 Zn1 -33.5(6) . . . . ?
C41 C40 N4 C12 173.1(5) . . . . ?
C41 C40 N4 Zn1 -0.1(7) . . . . ?
C11 C12 N4 C40 -33.5(7) . . . . ?
C7 C12 N4 C40 149.2(5) . . . . ?
C11 C12 N4 Zn1 139.6(4) . . . . ?
C7 C12 N4 Zn1 -37.8(6) . . . . ?
C2 C1 O1 C7 -34.5(6) . . . . ?
C6 C1 O1 C7 150.2(4) . . . . ?
C8 C7 O1 C1 -38.9(6) . . . . ?
C12 C7 O1 C1 146.1(4) . . . . ?
C26 C31 O2 Zn1 2.6(7) . . . . ?
C30 C31 O2 Zn1 -175.8(3) . . . . ?
C41 C46 O3 Zn1 4.2(7) . . . . ?
C45 C46 O3 Zn1 -174.8(4) . . . . ?
C20 C19 O4 C18 148.5(4) . . . . ?
C24 C19 O4 C18 -37.1(6) . . . . ?
C13 C18 O4 C19 147.2(4) . . . . ?
C17 C18 O4 C19 -37.1(6) . . . . ?
C71 C76 O5 Zn2 -0.8(7) . . . . ?
C75 C76 O5 Zn2 179.3(3) . . . . ?
C56 C57 O6 Zn2 8.1(8) . . . . ?
C58 C57 O6 Zn2 -170.1(4) . . . . ?
C188 C183 C184 C185 -3(6) . . . . ?
C189 C183 C184 C185 -176(3) . . . . ?
C183 C184 C185 C186 2(5) . . . . ?
C184 C185 C186 C187 2(4) . . . . ?
C185 C186 C187 C188 -7(6) . . . . ?
C184 C183 C188 C187 0(7) . . . . ?
C189 C183 C188 C187 175(4) . . . . ?
C186 C187 C188 C183 6(8) . . . . ?
C6A C1A C2A C3A -1(5) . . . . ?
C7A C1A C2A C3A -178(3) . . . . ?
C1A C2A C3A C4A 2(6) . . . . ?
C2A C3A C4A C5A -2(4) . . . . ?
C3A C4A C5A C6A 1(4) . . . . ?
C2A C1A C6A C5A 0(4) . . . . ?
C7A C1A C6A C5A 176(2) . . . . ?
C4A C5A C6A C1A -1(4) . . . . ?
C181 C176 C177 C178 2(4) . . . . ?
C182 C176 C177 C178 -179(2) . . . . ?
C176 C177 C178 C179 -9(3) . . . . ?
C177 C178 C179 C180 16(4) . . . . ?
C178 C179 C180 C181 -12(4) . . . . ?
C177 C176 C181 C180 2(4) . . . . ?
C182 C176 C181 C180 -177(2) . . . . ?
C179 C180 C181 C176 2(4) . . . . ?
C6D C1D C2D C3D 4(6) . . . . ?
C7D C1D C2D C3D -163(5) . . . . ?
C1D C2D C3D C4D -11(5) . . . . ?
C2D C3D C4D C5D 22(8) . . . . ?
C2D C3D C4D C6D 11(4) . . . . ?
C3D C4D C5D C6D -15(7) . . . . ?
C4D C5D C6D C1D 4(8) . . . . ?
C2D C1D C6D C5D -1(10) . . . . ?
C7D C1D C6D C5D 171(6) . . . . ?
C2D C1D C6D C4D 1(6) . . . . ?
C7D C1D C6D C4D 174(3) . . . . ?
C195 C190 C191 C192 26(7) . . . . ?
C196 C190 C191 C192 -175(4) . . . . ?
C190 C191 C192 C193 -9(7) . . . . ?
C191 C192 C193 C194 -7(5) . . . . ?
C192 C193 C194 C195 7(6) . . . . ?
C193 C194 C195 C190 8(6) . . . . ?
C191 C190 C195 C194 -24(5) . . . . ?
C196 C190 C195 C194 -176(3) . . . . ?
C6C C1C C2C C3C 17(6) . . . . ?
C7C C1C C2C C3C -163(3) . . . . ?
C1C C2C C3C C4C -21(8) . . . . ?
C2C C3C C4C C5C 10(7) . . . . ?
C3C C4C C5C C6C 2(4) . . . . ?
C2C C1C C6C C5C -12(6) . . . . ?
C7C C1C C6C C5C 169(3) . . . . ?
C4C C5C C6C C1C 0(6) . . . . ?
C90 C85 C86 C87 -3.7(8) . . . . ?
N5 C85 C86 C87 178.9(5) . . . . ?
C90 C85 C86 O7 179.0(5) . . . . ?
N5 C85 C86 O7 1.6(7) . . . . ?
C85 C86 C87 C88 2.4(8) . . . . ?
O7 C86 C87 C88 179.6(5) . . . . ?
C86 C87 C88 C89 0.2(9) . . . . ?
C87 C88 C89 C90 -1.2(10) . . . . ?
C88 C89 C90 C85 -0.3(10) . . . . ?
C86 C85 C90 C89 2.7(9) . . . . ?
N5 C85 C90 C89 180.0(5) . . . . ?
C96 C91 C92 C93 3.5(8) . . . . ?
O7 C91 C92 C93 178.0(5) . . . . ?
C91 C92 C93 C94 -0.2(9) . . . . ?
C92 C93 C94 C95 -1.9(10) . . . . ?
C93 C94 C95 C96 0.7(9) . . . . ?
C92 C91 C96 C95 -4.6(7) . . . . ?
O7 C91 C96 C95 -179.3(4) . . . . ?
C92 C91 C96 N7 178.2(4) . . . . ?
O7 C91 C96 N7 3.5(7) . . . . ?
C94 C95 C96 C91 2.5(8) . . . . ?
C94 C95 C96 N7 179.7(5) . . . . ?
C102 C97 C98 C99 3.2(8) . . . . ?
N6 C97 C98 C99 179.5(5) . . . . ?
C97 C98 C99 C100 -0.3(10) . . . . ?
C98 C99 C100 C101 -1.3(10) . . . . ?
C99 C100 C101 C102 -0.2(9) . . . . ?
C98 C97 C102 O8 -179.8(5) . . . . ?
N6 C97 C102 O8 3.9(7) . . . . ?
C98 C97 C102 C101 -4.7(8) . . . . ?
N6 C97 C102 C101 179.0(4) . . . . ?
C100 C101 C102 O8 178.2(5) . . . . ?
C100 C101 C102 C97 3.2(8) . . . . ?
C108 C103 C104 C105 -3.7(7) . . . . ?
O8 C103 C104 C105 -179.6(5) . . . . ?
C108 C103 C104 N8 177.9(4) . . . . ?
O8 C103 C104 N8 2.0(7) . . . . ?
C103 C104 C105 C106 3.7(9) . . . . ?
N8 C104 C105 C106 -178.0(5) . . . . ?
C104 C105 C106 C107 -1.3(10) . . . . ?
C105 C106 C107 C108 -1.1(10) . . . . ?
C106 C107 C108 C103 1.0(9) . . . . ?
O8 C103 C108 C107 177.1(5) . . . . ?
C104 C103 C108 C107 1.4(8) . . . . ?
N7 C109 C110 C115 1.5(9) . . . . ?
N7 C109 C110 C111 -177.7(5) . . . . ?
C115 C110 C111 C112 0.1(9) . . . . ?
C109 C110 C111 C112 179.3(5) . . . . ?
C110 C111 C112 C113 -1.1(9) . . . . ?
C110 C111 C112 C120 -178.9(6) . . . . ?
C111 C112 C113 C114 1.0(10) . . . . ?
C120 C112 C113 C114 178.9(6) . . . . ?
C112 C113 C114 C115 0.1(9) . . . . ?
C112 C113 C114 C116 179.2(6) . . . . ?
C111 C110 C115 O9 -179.9(5) . . . . ?
C109 C110 C115 O9 1.0(8) . . . . ?
C111 C110 C115 C114 1.1(7) . . . . ?
C109 C110 C115 C114 -178.0(5) . . . . ?
C113 C114 C115 O9 179.8(5) . . . . ?
C116 C114 C115 O9 0.7(8) . . . . ?
C113 C114 C115 C110 -1.2(7) . . . . ?
C116 C114 C115 C110 179.7(5) . . . . ?
C113 C114 C116 C118 -117.4(6) . . . . ?
C115 C114 C116 C118 61.7(7) . . . . ?
C113 C114 C116 C119 119.6(6) . . . . ?
C115 C114 C116 C119 -61.3(7) . . . . ?
C113 C114 C116 C117 0.7(8) . . . . ?
C115 C114 C116 C117 179.8(5) . . . . ?
C111 C112 C120 C123 -13.1(13) . . . . ?
C113 C112 C120 C123 169.2(9) . . . . ?
C111 C112 C120 C121 -140.0(8) . . . . ?
C113 C112 C120 C121 42.3(11) . . . . ?
C111 C112 C120 C122 103.2(9) . . . . ?
C113 C112 C120 C122 -74.5(9) . . . . ?
N8 C124 C125 C126 -179.3(5) . . . . ?
N8 C124 C125 C130 0.4(9) . . . . ?
C124 C125 C126 C127 179.4(6) . . . . ?
C130 C125 C126 C127 -0.3(9) . . . . ?
C125 C126 C127 C128 -0.7(10) . . . . ?
C125 C126 C127 C135 180.0(7) . . . . ?
C126 C127 C128 C129 1.5(11) . . . . ?
C135 C127 C128 C129 -179.1(7) . . . . ?
C127 C128 C129 C130 -1.4(10) . . . . ?
C127 C128 C129 C131 -179.1(6) . . . . ?
C126 C125 C130 O10 178.6(5) . . . . ?
C124 C125 C130 O10 -1.0(8) . . . . ?
C126 C125 C130 C129 0.4(8) . . . . ?
C124 C125 C130 C129 -179.2(5) . . . . ?
C128 C129 C130 O10 -177.9(5) . . . . ?
C131 C129 C130 O10 -0.1(8) . . . . ?
C128 C129 C130 C125 0.3(8) . . . . ?
C131 C129 C130 C125 178.1(5) . . . . ?
C128 C129 C131 C133 114.8(7) . . . . ?
C130 C129 C131 C133 -62.9(7) . . . . ?
C128 C129 C131 C134 -123.9(7) . . . . ?
C130 C129 C131 C134 58.3(7) . . . . ?
C128 C129 C131 C132 -4.4(9) . . . . ?
C130 C129 C131 C132 177.9(6) . . . . ?
C126 C127 C135 C138 -25.1(15) . . . . ?
C128 C127 C135 C138 155.5(12) . . . . ?
C126 C127 C135 C136 -151.1(9) . . . . ?
C128 C127 C135 C136 29.6(13) . . . . ?
C126 C127 C135 C137 91.7(11) . . . . ?
C128 C127 C135 C137 -87.7(11) . . . . ?
N5 C139 C140 C141 179.1(5) . . . . ?
N5 C139 C140 C145 1.2(9) . . . . ?
C139 C140 C141 C142 -177.7(5) . . . . ?
C145 C140 C141 C142 0.3(8) . . . . ?
C140 C141 C142 C143 -0.6(9) . . . . ?
C140 C141 C142 C150 179.9(6) . . . . ?
C141 C142 C143 C144 0.1(9) . . . . ?
C150 C142 C143 C144 179.6(7) . . . . ?
C142 C143 C144 C145 0.7(9) . . . . ?
C142 C143 C144 C146 -179.8(6) . . . . ?
C139 C140 C145 O11 -3.0(8) . . . . ?
C141 C140 C145 O11 179.2(5) . . . . ?
C139 C140 C145 C144 178.3(5) . . . . ?
C141 C140 C145 C144 0.5(7) . . . . ?
C143 C144 C145 O11 -179.7(5) . . . . ?
C146 C144 C145 O11 0.8(7) . . . . ?
C143 C144 C145 C140 -0.9(7) . . . . ?
C146 C144 C145 C140 179.6(5) . . . . ?
C143 C144 C146 C147 120.0(6) . . . . ?
C145 C144 C146 C147 -60.5(7) . . . . ?
C143 C144 C146 C148 -118.5(6) . . . . ?
C145 C144 C146 C148 61.0(7) . . . . ?
C143 C144 C146 C149 1.1(8) . . . . ?
C145 C144 C146 C149 -179.4(6) . . . . ?
C141 C142 C150 C153 -168.5(11) . . . . ?
C143 C142 C150 C153 11.9(15) . . . . ?
C141 C142 C150 C151 36.5(13) . . . . ?
C143 C142 C150 C151 -143.0(10) . . . . ?
C141 C142 C150 C152 -64.4(11) . . . . ?
C143 C142 C150 C152 116.0(10) . . . . ?
N6 C154 C155 C160 -174.1(5) . . . . ?
N6 C154 C155 C156 5.0(9) . . . . ?
C154 C155 C156 O12 -0.1(8) . . . . ?
C160 C155 C156 O12 179.0(5) . . . . ?
C154 C155 C156 C157 -178.9(5) . . . . ?
C160 C155 C156 C157 0.2(7) . . . . ?
O12 C156 C157 C158 -178.8(5) . . . . ?
C155 C156 C157 C158 0.1(8) . . . . ?
O12 C156 C157 C161 1.3(8) . . . . ?
C155 C156 C157 C161 -179.8(5) . . . . ?
C156 C157 C158 C159 0.3(9) . . . . ?
C161 C157 C158 C159 -179.8(6) . . . . ?
C157 C158 C159 C160 -0.9(9) . . . . ?
C157 C158 C159 C165 178.8(6) . . . . ?
C158 C159 C160 C155 1.2(8) . . . . ?
C165 C159 C160 C155 -178.6(5) . . . . ?
C154 C155 C160 C159 178.3(5) . . . . ?
C156 C155 C160 C159 -0.9(8) . . . . ?
C158 C157 C161 C162 122.2(7) . . . . ?
C156 C157 C161 C162 -57.9(8) . . . . ?
C158 C157 C161 C163 -115.3(7) . . . . ?
C156 C157 C161 C163 64.6(8) . . . . ?
C158 C157 C161 C164 1.6(9) . . . . ?
C156 C157 C161 C164 -178.5(6) . . . . ?
C160 C159 C165 C167 -111.4(7) . . . . ?
C158 C159 C165 C167 68.9(8) . . . . ?
C160 C159 C165 C166 12.3(9) . . . . ?
C158 C159 C165 C166 -167.5(6) . . . . ?
C160 C159 C165 C168 129.4(6) . . . . ?
C158 C159 C165 C168 -50.3(8) . . . . ?
C140 C139 N5 C85 -172.9(5) . . . . ?
C140 C139 N5 Zn3 1.5(7) . . . . ?
C86 C85 N5 C139 -148.5(5) . . . . ?
C90 C85 N5 C139 34.3(7) . . . . ?
C86 C85 N5 Zn3 37.3(6) . . . . ?
C90 C85 N5 Zn3 -139.9(4) . . . . ?
C155 C154 N6 C97 -172.8(5) . . . . ?
C155 C154 N6 Zn3 0.9(7) . . . . ?
C98 C97 N6 C154 34.8(7) . . . . ?
C102 C97 N6 C154 -149.0(5) . . . . ?
C98 C97 N6 Zn3 -138.9(4) . . . . ?
C102 C97 N6 Zn3 37.3(6) . . . . ?
C110 C109 N7 C96 -173.9(5) . . . . ?
C110 C109 N7 Zn4 1.5(7) . . . . ?
C91 C96 N7 C109 -148.1(5) . . . . ?
C95 C96 N7 C109 34.8(7) . . . . ?
C91 C96 N7 Zn4 36.5(6) . . . . ?
C95 C96 N7 Zn4 -140.6(4) . . . . ?
C125 C124 N8 C104 -174.3(5) . . . . ?
C125 C124 N8 Zn4 3.2(7) . . . . ?
C105 C104 N8 C124 35.1(7) . . . . ?
C103 C104 N8 C124 -146.6(5) . . . . ?
C105 C104 N8 Zn4 -142.4(4) . . . . ?
C103 C104 N8 Zn4 35.9(6) . . . . ?
C87 C86 O7 C91 35.1(7) . . . . ?
C85 C86 O7 C91 -147.5(4) . . . . ?
C96 C91 O7 C86 -149.7(4) . . . . ?
C92 C91 O7 C86 35.6(6) . . . . ?
C97 C102 O8 C103 -147.5(4) . . . . ?
C101 C102 O8 C103 37.4(6) . . . . ?
C108 C103 O8 C102 35.1(6) . . . . ?
C104 C103 O8 C102 -149.1(4) . . . . ?
C110 C115 O9 Zn4 -6.3(7) . . . . ?
C114 C115 O9 Zn4 172.7(3) . . . . ?
C125 C130 O10 Zn4 -2.4(7) . . . . ?
C129 C130 O10 Zn4 175.7(4) . . . . ?
C140 C145 O11 Zn3 1.6(7) . . . . ?
C144 C145 O11 Zn3 -179.6(3) . . . . ?
C155 C156 O12 Zn3 -10.5(7) . . . . ?
C157 C156 O12 Zn3 168.4(4) . . . . ?
C174 C169 C170 C171 -1(5) . . . . ?
C175 C169 C170 C171 -178(3) . . . . ?
C169 C170 C171 C172 3(4) . . . . ?
C170 C171 C172 C173 -5(4) . . . . ?
C171 C172 C173 C174 4(4) . . . . ?
C170 C169 C174 C173 0(5) . . . . ?
C175 C169 C174 C173 175(3) . . . . ?
C172 C173 C174 C169 -1(4) . . . . ?
C6B C1B C2B C3B 1(9) . . . . ?
C7B C1B C2B C3B 175(4) . . . . ?
C5B C1B C2B C3B 1(5) . . . . ?
C1B C2B C3B C4B -4(6) . . . . ?
C2B C3B C4B C5B 5(5) . . . . ?
C3B C4B C5B C6B -6(7) . . . . ?
C3B C4B C5B C1B -4(4) . . . . ?
C2B C1B C6B C5B 0(7) . . . . ?
C7B C1B C6B C5B -174(3) . . . . ?
C4B C5B C6B C1B 3(7) . . . . ?
