#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:01:54 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710708.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_7710708
loop_
_publ_author_name
'Xing, Tian'
'Frese, Josef W. A.'
'Derbyshire, Max'
'Glenister, Mollie A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening
 polymerization studies.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01496c
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C96 H125 O10 Zn3, 4(C2 H3 N)'
_chemical_formula_sum            'C104 H137 N4 O10 Zn3'
_chemical_formula_weight         1799.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.849(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3700(15)
_cell_length_b                   22.934(3)
_cell_length_c                   18.132(2)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.35
_cell_volume                     4923.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39466
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1918
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
; 
 Flack x determined using 5099 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         17245
_refine_ls_number_restraints     730
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                13412
_reflns_number_total             17245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01496c2.cif
_cod_data_source_block           3dot4MeCN
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7710708
_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   0.715
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.13541(6) 0.82464(3) 0.28185(4) 0.0354(2) Uani 1 1 d . . . . .
O1 O 1.2413(4) 0.76642(19) 0.2356(2) 0.0382(11) Uani 1 1 d . . . . .
O2 O 1.0300(3) 0.75727(18) 0.2762(2) 0.0328(10) Uani 1 1 d . . . . .
O3 O 1.0389(4) 0.86707(19) 0.3545(3) 0.0366(11) Uani 1 1 d . . . . .
O4 O 1.2612(4) 0.8691(2) 0.3338(3) 0.0398(11) Uani 1 1 d . . . . .
C1 C 1.3145(5) 0.7255(3) 0.2846(3) 0.0322(15) Uani 1 1 d . . . . .
C2 C 1.2744(5) 0.6693(3) 0.2891(4) 0.0327(15) Uani 1 1 d . . . . .
C3 C 1.3494(5) 0.6292(3) 0.3318(4) 0.0336(15) Uani 1 1 d . . . . .
H3 H 1.324161 0.590396 0.334815 0.040 Uiso 1 1 calc R U . . .
C4 C 1.4622(5) 0.6434(3) 0.3714(4) 0.0333(15) Uani 1 1 d . . . . .
C5 C 1.4937(5) 0.7014(3) 0.3698(4) 0.0348(15) Uani 1 1 d . . . . .
H5 H 1.566915 0.712822 0.400016 0.042 Uiso 1 1 calc R U . . .
C6 C 1.4225(5) 0.7433(3) 0.3258(3) 0.0332(14) Uani 1 1 d . . . . .
C7 C 1.5442(6) 0.5954(3) 0.4127(4) 0.0408(17) Uani 1 1 d . . . . .
C8 C 1.4958(7) 0.5634(4) 0.4704(5) 0.058(2) Uani 1 1 d . . . . .
H8A H 1.426078 0.543207 0.442479 0.086 Uiso 1 1 calc R U . . .
H8C H 1.479342 0.591577 0.506278 0.086 Uiso 1 1 calc R U . . .
H8B H 1.551013 0.534853 0.499181 0.086 Uiso 1 1 calc R U . . .
C9 C 1.5587(8) 0.5526(4) 0.3515(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 1.610716 0.521480 0.376322 0.093 Uiso 1 1 calc R U . . .
H9B H 1.589339 0.573316 0.314681 0.093 Uiso 1 1 calc R U . . .
H9C H 1.485177 0.535752 0.324201 0.093 Uiso 1 1 calc R U . . .
C10 C 1.6587(7) 0.6203(4) 0.4557(6) 0.076(3) Uani 1 1 d . . . . .
H10D H 1.649330 0.650020 0.492251 0.114 Uiso 1 1 calc R U . . .
H10E H 1.693329 0.638056 0.418881 0.114 Uiso 1 1 calc R U . . .
H10F H 1.707433 0.589022 0.483788 0.114 Uiso 1 1 calc R U . . .
C11 C 1.4592(6) 0.8065(3) 0.3282(4) 0.0401(17) Uani 1 1 d . . . . .
H11A H 1.411979 0.827111 0.282154 0.048 Uiso 1 1 calc R U . . .
H11B H 1.538770 0.808479 0.327383 0.048 Uiso 1 1 calc R U . . .
C12 C 1.3458(6) 0.8643(3) 0.3988(4) 0.0368(17) Uani 1 1 d . . . . .
C13 C 1.4477(5) 0.8361(3) 0.4006(4) 0.0328(15) Uani 1 1 d . . . . .
C14 C 1.5345(5) 0.8330(3) 0.4687(4) 0.0364(15) Uani 1 1 d . . . . .
H14 H 1.601724 0.812988 0.468690 0.044 Uiso 1 1 calc R U . . .
C15 C 1.5279(6) 0.8579(3) 0.5371(4) 0.0373(16) Uani 1 1 d . . . . .
C16 C 1.4284(5) 0.8867(3) 0.5346(4) 0.0347(16) Uani 1 1 d . . . . .
H16 H 1.421812 0.904712 0.580296 0.042 Uiso 1 1 calc R U . . .
C17 C 1.3378(6) 0.8905(3) 0.4681(4) 0.0348(16) Uani 1 1 d . . . . .
C18 C 1.6265(6) 0.8541(3) 0.6124(4) 0.0482(17) Uani 1 1 d D U . . .
C19 C 1.7258(9) 0.8201(7) 0.6027(7) 0.077(4) Uani 0.786(12) 1 d D U P A 1
H19A H 1.754787 0.839147 0.563925 0.115 Uiso 0.786(12) 1 calc R U P A 1
H19B H 1.785360 0.818663 0.651947 0.115 Uiso 0.786(12) 1 calc R U P A 1
H19C H 1.701650 0.780337 0.585870 0.115 Uiso 0.786(12) 1 calc R U P A 1
C20 C 1.6666(10) 0.9161(5) 0.6397(7) 0.069(3) Uani 0.786(12) 1 d D U P A 1
H20A H 1.602890 0.938798 0.646288 0.103 Uiso 0.786(12) 1 calc R U P A 1
H20B H 1.726118 0.914025 0.688939 0.103 Uiso 0.786(12) 1 calc R U P A 1
H20C H 1.696360 0.935084 0.601184 0.103 Uiso 0.786(12) 1 calc R U P A 1
C21 C 1.5832(9) 0.8233(6) 0.6733(5) 0.064(3) Uani 0.786(12) 1 d D U P A 1
H21A H 1.518549 0.844778 0.680471 0.097 Uiso 0.786(12) 1 calc R U P A 1
H21B H 1.559828 0.783516 0.656087 0.097 Uiso 0.786(12) 1 calc R U P A 1
H21C H 1.643537 0.821842 0.722164 0.097 Uiso 0.786(12) 1 calc R U P A 1
C19X C 1.660(4) 0.7898(10) 0.623(3) 0.074(10) Uani 0.214(12) 1 d D U P A 2
H19D H 1.678074 0.775578 0.577301 0.111 Uiso 0.214(12) 1 calc R U P A 2
H19E H 1.725639 0.785424 0.668378 0.111 Uiso 0.214(12) 1 calc R U P A 2
H19F H 1.596474 0.767210 0.630729 0.111 Uiso 0.214(12) 1 calc R U P A 2
C20X C 1.728(3) 0.8908(18) 0.606(2) 0.072(10) Uani 0.214(12) 1 d D U P A 2
H20D H 1.706371 0.931944 0.599495 0.109 Uiso 0.214(12) 1 calc R U P A 2
H20E H 1.790867 0.886205 0.653611 0.109 Uiso 0.214(12) 1 calc R U P A 2
H20F H 1.752040 0.877471 0.562117 0.109 Uiso 0.214(12) 1 calc R U P A 2
C21X C 1.598(3) 0.8747(19) 0.6853(16) 0.067(9) Uani 0.214(12) 1 d D U P A 2
H21D H 1.576862 0.915928 0.679817 0.100 Uiso 0.214(12) 1 calc R U P A 2
H21E H 1.535649 0.851525 0.692411 0.100 Uiso 0.214(12) 1 calc R U P A 2
H21F H 1.664813 0.869740 0.730060 0.100 Uiso 0.214(12) 1 calc R U P A 2
C22 C 1.2288(6) 0.9214(3) 0.4679(4) 0.0387(16) Uani 1 1 d . . . . .
H22A H 1.193272 0.938207 0.416234 0.046 Uiso 1 1 calc R U . . .
H22B H 1.246099 0.953722 0.505662 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0610(5) 0.8513(3) 0.4325(4) 0.0314(15) Uani 1 1 d . . . . .
C24 C 1.1465(5) 0.8787(3) 0.4885(4) 0.0347(16) Uani 1 1 d . . . . .
C25 C 1.1619(5) 0.8640(3) 0.5655(4) 0.0354(16) Uani 1 1 d . . . . .
H25 H 1.219627 0.883014 0.604251 0.042 Uiso 1 1 calc R U . . .
C26 C 1.0953(5) 0.8223(3) 0.5876(4) 0.0376(15) Uani 1 1 d . . . . .
C27 C 1.0133(5) 0.7937(3) 0.5290(4) 0.0359(16) Uani 1 1 d . . . . .
H27 H 0.968189 0.764389 0.542583 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9957(5) 0.8070(3) 0.4513(4) 0.0331(15) Uani 1 1 d . . . . .
C29 C 1.1136(6) 0.8088(3) 0.6737(4) 0.0441(18) Uani 1 1 d . . . . .
C30 C 1.2370(6) 0.7918(4) 0.7108(4) 0.053(2) Uani 1 1 d . . . . .
H30A H 1.249118 0.783976 0.765746 0.080 Uiso 1 1 calc R U . . .
H30B H 1.286201 0.823846 0.704810 0.080 Uiso 1 1 calc R U . . .
H30C H 1.254666 0.756765 0.685651 0.080 Uiso 1 1 calc R U . . .
C31 C 1.0852(7) 0.8642(4) 0.7120(4) 0.054(2) Uani 1 1 d . . . . .
H31A H 1.004893 0.873443 0.690123 0.082 Uiso 1 1 calc R U . . .
H31B H 1.130906 0.896761 0.702780 0.082 Uiso 1 1 calc R U . . .
H31C H 1.101618 0.857744 0.767620 0.082 Uiso 1 1 calc R U . . .
C32 C 1.0379(7) 0.7596(4) 0.6854(4) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.958624 0.771517 0.665534 0.093 Uiso 1 1 calc R U . . .
H32B H 1.055250 0.750816 0.740533 0.093 Uiso 1 1 calc R U . . .
H32C H 1.050881 0.724832 0.657806 0.093 Uiso 1 1 calc R U . . .
C33 C 0.9138(5) 0.7695(3) 0.3908(4) 0.0343(15) Uani 1 1 d . . . . .
H33A H 0.887762 0.791412 0.341775 0.041 Uiso 1 1 calc R U . . .
H33B H 0.846987 0.760089 0.408156 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0295(5) 0.7109(3) 0.3228(3) 0.0303(15) Uani 1 1 d . . . . .
C35 C 0.9719(5) 0.7131(3) 0.3779(3) 0.0309(15) Uani 1 1 d . . . . .
C36 C 0.9728(5) 0.6656(3) 0.4249(4) 0.0348(15) Uani 1 1 d . . . . .
H36 H 0.932965 0.668025 0.462391 0.042 Uiso 1 1 calc R U . . .
C37 C 1.0298(5) 0.6142(3) 0.4193(4) 0.0361(16) Uani 1 1 d . . . . .
C38 C 1.0853(5) 0.6129(3) 0.3629(4) 0.0390(17) Uani 1 1 d . . . . .
H38 H 1.124280 0.578243 0.357228 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0868(5) 0.6592(3) 0.3147(4) 0.0335(15) Uani 1 1 d . . . . .
C40 C 1.0319(6) 0.5608(3) 0.4708(5) 0.0486(19) Uani 1 1 d . . . . .
C41 C 0.9783(8) 0.5736(4) 0.5354(5) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.897821 0.582204 0.512923 0.107 Uiso 1 1 calc R U . . .
H41B H 1.015839 0.607324 0.565286 0.107 Uiso 1 1 calc R U . . .
H41C H 0.986956 0.539585 0.569240 0.107 Uiso 1 1 calc R U . . .
C42 C 0.9659(10) 0.5114(4) 0.4212(6) 0.095(4) Uani 1 1 d . . . . .
H42A H 0.963371 0.477748 0.453986 0.142 Uiso 1 1 calc R U . . .
H42B H 1.003179 0.500222 0.382446 0.142 Uiso 1 1 calc R U . . .
H42C H 0.888780 0.524507 0.395418 0.142 Uiso 1 1 calc R U . . .
C43 C 1.1538(7) 0.5418(4) 0.5099(6) 0.079(3) Uani 1 1 d . . . . .
H43A H 1.153609 0.507294 0.541786 0.118 Uiso 1 1 calc R U . . .
H43B H 1.194676 0.573509 0.542389 0.118 Uiso 1 1 calc R U . . .
H43C H 1.191041 0.532290 0.470493 0.118 Uiso 1 1 calc R U . . .
C44 C 1.1503(5) 0.6537(3) 0.2548(4) 0.0384(16) Uani 1 1 d . . . . .
H44A H 1.115949 0.679936 0.210974 0.046 Uiso 1 1 calc R U . . .
H44B H 1.143983 0.613186 0.235096 0.046 Uiso 1 1 calc R U . . .
C45 C 1.2433(7) 0.7635(4) 0.1568(4) 0.061(2) Uani 1 1 d . . . . .
H45A H 1.315405 0.778796 0.152890 0.091 Uiso 1 1 calc R U . . .
H45B H 1.181162 0.786834 0.124431 0.091 Uiso 1 1 calc R U . . .
H45C H 1.234695 0.722852 0.139369 0.091 Uiso 1 1 calc R U . . .
C46 C 0.9672(6) 0.9170(3) 0.3320(4) 0.0469(18) Uani 1 1 d . . . . .
H46A H 0.950209 0.922873 0.276254 0.070 Uiso 1 1 calc R U . . .
H46B H 1.005637 0.951576 0.359062 0.070 Uiso 1 1 calc R U . . .
H46C H 0.896702 0.910715 0.345252 0.070 Uiso 1 1 calc R U . . .
Zn2 Zn 0.69193(6) 0.74494(3) 0.07678(4) 0.03365(19) Uani 1 1 d . . . . .
O5 O 0.6439(4) 0.69396(19) 0.1656(2) 0.0360(10) Uani 1 1 d . . . . .
O6 O 0.8464(3) 0.71119(18) 0.1176(2) 0.0320(10) Uani 1 1 d . . . . .
O7 O 0.7533(3) 0.77155(18) -0.0246(2) 0.0343(10) Uani 1 1 d . . . . .
O8 O 0.5433(3) 0.7439(2) 0.0122(2) 0.0365(10) Uani 1 1 d . . . . .
C47 C 0.6196(6) 0.6341(3) 0.1541(3) 0.0328(15) Uani 1 1 d . . . . .
C48 C 0.7065(6) 0.5947(3) 0.1822(4) 0.0366(16) Uani 1 1 d . . . . .
C49 C 0.6812(6) 0.5359(3) 0.1728(4) 0.0395(17) Uani 1 1 d . . . . .
H49 H 0.739871 0.508165 0.190977 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5713(6) 0.5164(3) 0.1370(4) 0.0453(19) Uani 1 1 d . . . . .
C51 C 0.4888(6) 0.5575(3) 0.1080(4) 0.0467(19) Uani 1 1 d . . . . .
H51 H 0.414463 0.544776 0.081957 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5107(6) 0.6169(3) 0.1154(4) 0.0368(16) Uani 1 1 d . . . . .
C53 C 0.5430(7) 0.4508(3) 0.1286(5) 0.062(2) Uani 1 1 d D U . . .
C54 C 0.6384(15) 0.4118(7) 0.1604(17) 0.102(7) Uani 0.65(3) 1 d D U P B 1
H54A H 0.679197 0.424368 0.212756 0.153 Uiso 0.65(3) 1 calc R U P B 1
H54B H 0.610647 0.371905 0.162007 0.153 Uiso 0.65(3) 1 calc R U P B 1
H54C H 0.689384 0.412880 0.127969 0.153 Uiso 0.65(3) 1 calc R U P B 1
C55 C 0.459(2) 0.4409(7) 0.1817(9) 0.081(5) Uani 0.65(3) 1 d D U P B 1
H55A H 0.392502 0.466027 0.163237 0.121 Uiso 0.65(3) 1 calc R U P B 1
H55B H 0.435034 0.400019 0.178589 0.121 Uiso 0.65(3) 1 calc R U P B 1
H55C H 0.498675 0.450733 0.235318 0.121 Uiso 0.65(3) 1 calc R U P B 1
C56 C 0.4719(15) 0.4367(12) 0.0478(8) 0.041(4) Uani 0.65(3) 1 d D U P B 1
H56A H 0.410352 0.465131 0.031543 0.062 Uiso 0.65(3) 1 calc R U P B 1
H56B H 0.518867 0.438433 0.012635 0.062 Uiso 0.65(3) 1 calc R U P B 1
H56C H 0.440130 0.397458 0.046673 0.062 Uiso 0.65(3) 1 calc R U P B 1
C54X C 0.647(2) 0.4199(12) 0.109(3) 0.081(8) Uani 0.35(3) 1 d D U P B 2
H54D H 0.716768 0.428377 0.149648 0.122 Uiso 0.35(3) 1 calc R U P B 2
H54E H 0.634612 0.377661 0.105161 0.122 Uiso 0.35(3) 1 calc R U P B 2
H54F H 0.653366 0.434729 0.059576 0.122 Uiso 0.35(3) 1 calc R U P B 2
C55X C 0.538(4) 0.4215(17) 0.2033(14) 0.109(10) Uani 0.35(3) 1 d D U P B 2
H55D H 0.601778 0.434652 0.246007 0.164 Uiso 0.35(3) 1 calc R U P B 2
H55E H 0.466954 0.432142 0.213840 0.164 Uiso 0.35(3) 1 calc R U P B 2
H55F H 0.541346 0.379109 0.198036 0.164 Uiso 0.35(3) 1 calc R U P B 2
C56X C 0.446(3) 0.432(3) 0.0597(17) 0.057(10) Uani 0.35(3) 1 d D U P B 2
H56D H 0.453073 0.452155 0.013378 0.086 Uiso 0.35(3) 1 calc R U P B 2
H56E H 0.448680 0.390113 0.052804 0.086 Uiso 0.35(3) 1 calc R U P B 2
H56F H 0.374288 0.443146 0.068607 0.086 Uiso 0.35(3) 1 calc R U P B 2
C57 C 0.4202(6) 0.6607(3) 0.0744(4) 0.0392(16) Uani 1 1 d . . . . .
H57A H 0.345974 0.648517 0.079505 0.047 Uiso 1 1 calc R U . . .
H57B H 0.438426 0.699625 0.098409 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4800(5) 0.7046(3) -0.0354(4) 0.0304(15) Uani 1 1 d . . . . .
C59 C 0.4145(5) 0.6641(3) -0.0098(4) 0.0334(15) Uani 1 1 d . . . . .
C60 C 0.3469(5) 0.6237(3) -0.0615(4) 0.0375(16) Uani 1 1 d . . . . .
C61 C 0.3409(5) 0.6227(3) -0.1398(4) 0.0378(16) Uani 1 1 d . . . . .
C62 C 0.4059(5) 0.6642(3) -0.1642(4) 0.0341(16) Uani 1 1 d . . . . .
H62 H 0.402979 0.665021 -0.217168 0.041 Uiso 1 1 calc R U . . .
C63 C 0.4745(5) 0.7043(3) -0.1149(4) 0.0327(15) Uani 1 1 d . . . . .
C64 C 0.2711(6) 0.5784(4) -0.1950(4) 0.0515(18) Uani 1 1 d . U . . .
C65 C 0.2057(9) 0.5372(4) -0.1564(5) 0.080(3) Uani 1 1 d . U . . .
H65A H 0.162142 0.509362 -0.194560 0.120 Uiso 1 1 calc R U . . .
H65B H 0.154292 0.560004 -0.135607 0.120 Uiso 1 1 calc R U . . .
H65C H 0.259128 0.515954 -0.114470 0.120 Uiso 1 1 calc R U . . .
C66 C 0.1897(10) 0.6072(5) -0.2603(6) 0.116(4) Uani 1 1 d . U . . .
H66A H 0.154624 0.578019 -0.299483 0.173 Uiso 1 1 calc R U . . .
H66B H 0.228986 0.636268 -0.282706 0.173 Uiso 1 1 calc R U . . .
H66C H 0.131250 0.626394 -0.242354 0.173 Uiso 1 1 calc R U . . .
C67 C 0.3477(10) 0.5411(6) -0.2267(9) 0.138(5) Uani 1 1 d . U . . .
H67A H 0.404342 0.522350 -0.184027 0.206 Uiso 1 1 calc R U . . .
H67B H 0.385589 0.565617 -0.255889 0.206 Uiso 1 1 calc R U . . .
H67C H 0.302851 0.511201 -0.260663 0.206 Uiso 1 1 calc R U . . .
C68 C 0.5453(5) 0.7470(3) -0.1449(4) 0.0357(15) Uani 1 1 d . . . . .
H68A H 0.557463 0.782914 -0.113302 0.043 Uiso 1 1 calc R U . . .
H68B H 0.504878 0.757780 -0.198720 0.043 Uiso 1 1 calc R U . . .
C69 C 0.7553(5) 0.7299(3) -0.0808(4) 0.0312(15) Uani 1 1 d . . . . .
C70 C 0.6592(5) 0.7198(3) -0.1419(4) 0.0323(15) Uani 1 1 d . . . . .
C71 C 0.6671(5) 0.6804(3) -0.1982(4) 0.0351(16) Uani 1 1 d . . . . .
H71 H 0.602296 0.673677 -0.240704 0.042 Uiso 1 1 calc R U . . .
C72 C 0.7667(6) 0.6500(3) -0.1949(4) 0.0363(16) Uani 1 1 d . . . . .
C73 C 0.8583(5) 0.6599(3) -0.1311(4) 0.0353(16) Uani 1 1 d . . . . .
H73 H 0.926153 0.638985 -0.126798 0.042 Uiso 1 1 calc R U . . .
C74 C 0.8561(5) 0.6989(3) -0.0729(4) 0.0331(15) Uani 1 1 d . . . . .
C75 C 0.7722(6) 0.6087(4) -0.2605(4) 0.0478(17) Uani 1 1 d D U . . .
C76 C 0.6842(12) 0.5613(6) -0.2690(11) 0.071(4) Uani 0.694(18) 1 d D U P C 1
H76A H 0.609395 0.579066 -0.278481 0.106 Uiso 0.694(18) 1 calc R U P C 1
H76B H 0.684886 0.536013 -0.312492 0.106 Uiso 0.694(18) 1 calc R U P C 1
H76C H 0.701431 0.538082 -0.221663 0.106 Uiso 0.694(18) 1 calc R U P C 1
C77 C 0.7497(18) 0.6441(7) -0.3352(7) 0.088(5) Uani 0.694(18) 1 d D U P C 1
H77A H 0.807215 0.674531 -0.328822 0.131 Uiso 0.694(18) 1 calc R U P C 1
H77B H 0.752703 0.618163 -0.377546 0.131 Uiso 0.694(18) 1 calc R U P C 1
H77C H 0.674787 0.662073 -0.346941 0.131 Uiso 0.694(18) 1 calc R U P C 1
C78 C 0.8874(10) 0.5800(7) -0.2459(8) 0.061(4) Uani 0.694(18) 1 d D U P C 1
H78A H 0.945414 0.610192 -0.240282 0.091 Uiso 0.694(18) 1 calc R U P C 1
H78B H 0.903842 0.556759 -0.198650 0.091 Uiso 0.694(18) 1 calc R U P C 1
H78C H 0.887297 0.554689 -0.289479 0.091 Uiso 0.694(18) 1 calc R U P C 1
C76X C 0.6530(18) 0.593(2) -0.309(2) 0.080(9) Uani 0.306(18) 1 d D U P C 2
H76D H 0.612044 0.628258 -0.330938 0.121 Uiso 0.306(18) 1 calc R U P C 2
H76E H 0.657194 0.566565 -0.350853 0.121 Uiso 0.306(18) 1 calc R U P C 2
H76F H 0.613116 0.573172 -0.276552 0.121 Uiso 0.306(18) 1 calc R U P C 2
C77X C 0.834(3) 0.6406(13) -0.3103(16) 0.061(7) Uani 0.306(18) 1 d D U P C 2
H77D H 0.792337 0.675879 -0.331963 0.091 Uiso 0.306(18) 1 calc R U P C 2
H77E H 0.910188 0.651362 -0.278541 0.091 Uiso 0.306(18) 1 calc R U P C 2
H77F H 0.840115 0.614973 -0.352216 0.091 Uiso 0.306(18) 1 calc R U P C 2
C78X C 0.835(3) 0.5545(11) -0.2268(16) 0.071(8) Uani 0.306(18) 1 d D U P C 2
H78D H 0.911867 0.564924 -0.195721 0.106 Uiso 0.306(18) 1 calc R U P C 2
H78E H 0.795787 0.534854 -0.194204 0.106 Uiso 0.306(18) 1 calc R U P C 2
H78F H 0.839864 0.528248 -0.268504 0.106 Uiso 0.306(18) 1 calc R U P C 2
C79 C 0.9574(5) 0.7037(3) -0.0012(4) 0.0354(15) Uani 1 1 d . . . . .
H79A H 1.028120 0.701924 -0.016239 0.042 Uiso 1 1 calc R U . . .
H79B H 0.955275 0.741704 0.024318 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8970(5) 0.6593(3) 0.1093(4) 0.0325(15) Uani 1 1 d . . . . .
C81 C 0.9561(5) 0.6547(3) 0.0546(3) 0.0312(15) Uani 1 1 d . . . . .
C82 C 1.0111(6) 0.6023(3) 0.0490(4) 0.0398(17) Uani 1 1 d . . . . .
H82 H 1.050635 0.599245 0.011397 0.048 Uiso 1 1 calc R U . . .
C83 C 1.0105(6) 0.5546(3) 0.0962(4) 0.0409(17) Uani 1 1 d . . . . .
C84 C 0.9485(6) 0.5607(3) 0.1494(4) 0.0390(17) Uani 1 1 d . . . . .
H84 H 0.944547 0.528443 0.181366 0.047 Uiso 1 1 calc R U . . .
C85 C 0.8931(5) 0.6115(3) 0.1572(3) 0.0315(15) Uani 1 1 d . . . . .
C86 C 1.0708(8) 0.4977(4) 0.0918(5) 0.062(2) Uani 1 1 d . U . . .
C87 C 1.1278(7) 0.4972(4) 0.0283(5) 0.064(2) Uani 1 1 d . U . . .
H87A H 1.070250 0.495845 -0.021889 0.096 Uiso 1 1 calc R U . . .
H87B H 1.176553 0.462761 0.034077 0.096 Uiso 1 1 calc R U . . .
H87C H 1.173499 0.532508 0.031614 0.096 Uiso 1 1 calc R U . . .
C88 C 1.1573(12) 0.4868(6) 0.1693(6) 0.129(5) Uani 1 1 d . U . . .
H88A H 1.215172 0.517303 0.179303 0.193 Uiso 1 1 calc R U . . .
H88B H 1.192858 0.448664 0.168546 0.193 Uiso 1 1 calc R U . . .
H88C H 1.119684 0.487242 0.209989 0.193 Uiso 1 1 calc R U . . .
C89 C 0.9852(10) 0.4463(4) 0.0779(7) 0.099(3) Uani 1 1 d . U . . .
H89A H 0.956068 0.442259 0.122496 0.149 Uiso 1 1 calc R U . . .
H89B H 1.023293 0.410084 0.070927 0.149 Uiso 1 1 calc R U . . .
H89C H 0.922512 0.454004 0.031664 0.149 Uiso 1 1 calc R U . . .
C90 C 0.8270(5) 0.6141(3) 0.2158(3) 0.0360(16) Uani 1 1 d . . . . .
H90A H 0.864179 0.588767 0.260118 0.043 Uiso 1 1 calc R U . . .
H90B H 0.828058 0.654507 0.234999 0.043 Uiso 1 1 calc R U . . .
C91 C 0.6348(7) 0.7148(4) 0.2374(4) 0.055(2) Uani 1 1 d . . . . .
H91A H 0.556040 0.712073 0.238155 0.082 Uiso 1 1 calc R U . . .
H91B H 0.659401 0.755604 0.244320 0.082 Uiso 1 1 calc R U . . .
H91C H 0.682637 0.691208 0.279336 0.082 Uiso 1 1 calc R U . . .
C92 C 0.7874(6) 0.8287(3) -0.0429(4) 0.0473(18) Uani 1 1 d . . . . .
H92A H 0.733875 0.842741 -0.090753 0.071 Uiso 1 1 calc R U . . .
H92B H 0.863138 0.826475 -0.049598 0.071 Uiso 1 1 calc R U . . .
H92C H 0.788315 0.855750 -0.000895 0.071 Uiso 1 1 calc R U . . .
O9 O 1.0271(4) 0.8392(2) 0.1800(3) 0.0470(13) Uani 1 1 d . . . . .
C93 C 1.0240(7) 0.8870(3) 0.1316(5) 0.057(2) Uani 1 1 d . . . . .
H93A H 0.956417 0.910773 0.129547 0.068 Uiso 1 1 calc R U . . .
H93B H 1.016370 0.872609 0.078812 0.068 Uiso 1 1 calc R U . . .
C94 C 1.1252(9) 0.9242(5) 0.1566(6) 0.093(4) Uani 1 1 d . . . . .
H94A H 1.119561 0.955958 0.119522 0.139 Uiso 1 1 calc R U . . .
H94B H 1.192659 0.900831 0.159475 0.139 Uiso 1 1 calc R U . . .
H94C H 1.130806 0.940567 0.207518 0.139 Uiso 1 1 calc R U . . .
Zn3 Zn 0.91561(7) 0.78024(3) 0.17943(4) 0.03458(19) Uani 1 1 d . . . . .
O10 O 0.7616(4) 0.8076(2) 0.1483(3) 0.0438(12) Uani 1 1 d . . . . .
C95 C 0.7165(7) 0.8631(3) 0.1542(5) 0.056(2) Uani 1 1 d . . . . .
H95A H 0.734700 0.889309 0.116164 0.068 Uiso 1 1 calc R U . . .
H95B H 0.753591 0.878982 0.206184 0.068 Uiso 1 1 calc R U . . .
C96 C 0.5931(7) 0.8635(4) 0.1414(5) 0.068(3) Uani 1 1 d . . . . .
H96A H 0.555896 0.843473 0.092959 0.103 Uiso 1 1 calc R U . . .
H96B H 0.566266 0.903848 0.138742 0.103 Uiso 1 1 calc R U . . .
H96C H 0.575148 0.843363 0.184126 0.103 Uiso 1 1 calc R U . . .
N1 N 1.4030(8) 0.6704(5) 0.6193(5) 0.100(3) Uani 1 1 d D U . . .
C97 C 1.3561(7) 0.6951(4) 0.5664(4) 0.055(2) Uani 1 1 d D U . . .
C98 C 1.2941(7) 0.7270(3) 0.4977(4) 0.0517(19) Uani 1 1 d D U . . .
H98A H 1.259339 0.699275 0.456495 0.078 Uiso 1 1 calc R U . . .
H98B H 1.346085 0.752469 0.481063 0.078 Uiso 1 1 calc R U . . .
H98C H 1.235058 0.750568 0.509395 0.078 Uiso 1 1 calc R U . . .
N2 N 0.6697(19) 0.4667(6) -0.0634(17) 0.093(7) Uani 0.64(4) 1 d D U P D 1
C99 C 0.665(2) 0.5147(6) -0.0514(13) 0.053(4) Uani 0.64(4) 1 d D U P D 1
C100 C 0.6664(7) 0.5766(3) -0.0359(5) 0.057(2) Uani 1 1 d D U . . .
H10G H 0.604268 0.595519 -0.074728 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10H H 0.738433 0.593274 -0.037814 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10I H 0.657112 0.582989 0.015397 0.085 Uiso 0.64(4) 1 calc R U P D 1
H10J H 0.672104 0.610164 -0.068000 0.085 Uiso 0.36(4) 1 calc R U P D 2
H10K H 0.735146 0.573828 0.007579 0.085 Uiso 0.36(4) 1 calc R U P D 2
H10L H 0.600867 0.581578 -0.016368 0.085 Uiso 0.36(4) 1 calc R U P D 2
N2X N 0.625(4) 0.4815(15) -0.113(3) 0.109(11) Uani 0.36(4) 1 d D U P D 2
C99X C 0.653(4) 0.5235(12) -0.082(2) 0.065(8) Uani 0.36(4) 1 d D U P D 2
N3 N 0.9152(17) 0.3056(10) 0.0795(15) 0.147(8) Uani 0.74(3) 1 d D U P E 1
C101 C 0.8182(16) 0.3079(8) 0.0508(12) 0.104(6) Uani 0.74(3) 1 d D U P E 1
C102 C 0.6976(16) 0.3186(9) 0.0159(13) 0.115(6) Uani 0.74(3) 1 d D U P E 1
H10A H 0.685404 0.335201 -0.035676 0.172 Uiso 0.74(3) 1 calc R U P E 1
H10B H 0.670308 0.345910 0.047995 0.172 Uiso 0.74(3) 1 calc R U P E 1
H10C H 0.656195 0.281700 0.011904 0.172 Uiso 0.74(3) 1 calc R U P E 1
N3X N 0.875(3) 0.281(3) 0.089(3) 0.109(12) Uani 0.26(3) 1 d D U P E 2
C10X C 0.779(4) 0.268(2) 0.060(3) 0.101(10) Uani 0.26(3) 1 d D U P E 2
C11X C 0.686(5) 0.291(3) -0.005(4) 0.136(16) Uani 0.26(3) 1 d D U P E 2
H11C H 0.688771 0.273518 -0.053073 0.204 Uiso 0.26(3) 1 calc R U P E 2
H11D H 0.693427 0.333853 -0.007917 0.204 Uiso 0.26(3) 1 calc R U P E 2
H11E H 0.613201 0.282273 0.004320 0.204 Uiso 0.26(3) 1 calc R U P E 2
N4 N 0.7096(7) 0.8969(4) 0.3623(6) 0.088(3) Uani 1 1 d D U . . .
C103 C 0.6441(7) 0.9284(4) 0.3689(6) 0.064(2) Uani 1 1 d D U . . .
C104 C 0.5604(9) 0.9690(4) 0.3807(7) 0.093(4) Uani 1 1 d D U . . .
H10M H 0.499781 0.973773 0.332441 0.140 Uiso 1 1 calc R U . . .
H10N H 0.596257 1.006852 0.397031 0.140 Uiso 1 1 calc R U . . .
H10O H 0.528904 0.953854 0.420623 0.140 Uiso 1 1 calc R U . . .
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
O4 Zn1 O9 128.3(2) . . ?
O4 Zn1 O2 151.59(18) . . ?
O9 Zn1 O2 80.03(18) . . ?
O4 Zn1 O1 91.30(19) . . ?
O9 Zn1 O1 93.69(18) . . ?
O2 Zn1 O1 87.88(17) . . ?
O4 Zn1 O3 88.52(18) . . ?
O9 Zn1 O3 98.26(19) . . ?
O2 Zn1 O3 85.14(17) . . ?
O1 Zn1 O3 164.90(16) . . ?
C1 O1 C45 113.5(5) . . ?
C1 O1 Zn1 120.3(3) . . ?
C45 O1 Zn1 126.2(4) . . ?
C34 O2 Zn3 128.9(4) . . ?
C34 O2 Zn1 133.7(4) . . ?
Zn3 O2 Zn1 97.33(18) . . ?
C23 O3 C46 114.5(5) . . ?
C23 O3 Zn1 119.9(3) . . ?
C46 O3 Zn1 124.8(4) . . ?
C12 O4 Zn1 136.4(4) . . ?
C6 C1 C2 122.9(6) . . ?
C6 C1 O1 118.7(6) . . ?
C2 C1 O1 118.3(6) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 C44 120.6(6) . . ?
C1 C2 C44 121.8(6) . . ?
C2 C3 C4 122.6(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C7 123.1(6) . . ?
C3 C4 C7 120.0(6) . . ?
C4 C5 C6 122.7(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 117.2(6) . . ?
C5 C6 C11 120.7(6) . . ?
C1 C6 C11 121.9(6) . . ?
C10 C7 C9 109.1(7) . . ?
C10 C7 C8 108.7(7) . . ?
C9 C7 C8 109.7(6) . . ?
C10 C7 C4 111.6(6) . . ?
C9 C7 C4 107.7(6) . . ?
C8 C7 C4 110.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C6 C11 C13 110.5(5) . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
C13 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C13 121.7(6) . . ?
O4 C12 C17 120.5(6) . . ?
C13 C12 C17 117.7(6) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 C11 120.4(6) . . ?
C12 C13 C11 119.5(6) . . ?
C13 C14 C15 123.0(6) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 116.6(6) . . ?
C16 C15 C18 121.4(6) . . ?
C14 C15 C18 121.9(6) . . ?
C15 C16 C17 122.8(6) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 119.7(6) . . ?
C16 C17 C22 121.4(6) . . ?
C12 C17 C22 118.9(6) . . ?
C19 C18 C21 108.2(9) . . ?
C19X C18 C21X 108(2) . . ?
C19 C18 C20 108.6(8) . . ?
C21 C18 C20 110.0(8) . . ?
C19X C18 C20X 110(2) . . ?
C21X C18 C20X 106.7(19) . . ?
C19 C18 C15 112.7(7) . . ?
C19X C18 C15 106.3(16) . . ?
C21 C18 C15 108.1(6) . . ?
C21X C18 C15 115.1(15) . . ?
C20 C18 C15 109.2(7) . . ?
C20X C18 C15 110.9(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 110.6(5) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 121.5(6) . . ?
C24 C23 O3 120.3(6) . . ?
C28 C23 O3 118.2(6) . . ?
C23 C24 C25 118.5(6) . . ?
C23 C24 C22 122.0(6) . . ?
C25 C24 C22 119.4(6) . . ?
C26 C25 C24 122.2(6) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.5(6) . . ?
C25 C26 C29 120.1(6) . . ?
C27 C26 C29 122.4(6) . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 118.2(6) . . ?
C27 C28 C33 118.7(6) . . ?
C23 C28 C33 122.9(6) . . ?
C32 C29 C30 109.1(6) . . ?
C32 C29 C31 108.6(6) . . ?
C30 C29 C31 110.0(6) . . ?
C32 C29 C26 112.0(6) . . ?
C30 C29 C26 109.3(6) . . ?
C31 C29 C26 107.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.1(5) . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33B 109.6 . . ?
C35 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 C35 121.1(6) . . ?
O2 C34 C39 120.0(6) . . ?
C35 C34 C39 118.9(6) . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 C33 119.5(6) . . ?
C34 C35 C33 120.2(6) . . ?
C35 C36 C37 122.4(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 116.2(6) . . ?
C38 C37 C40 120.4(6) . . ?
C36 C37 C40 123.4(6) . . ?
C39 C38 C37 123.4(7) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C34 118.8(6) . . ?
C38 C39 C44 119.6(6) . . ?
C34 C39 C44 121.6(6) . . ?
C42 C40 C43 110.3(8) . . ?
C42 C40 C41 108.4(7) . . ?
C43 C40 C41 106.7(7) . . ?
C42 C40 C37 108.8(7) . . ?
C43 C40 C37 110.5(6) . . ?
C41 C40 C37 112.2(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.0(5) . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 Zn2 O10 125.9(2) . . ?
O8 Zn2 O6 152.73(19) . . ?
O10 Zn2 O6 81.30(17) . . ?
O8 Zn2 O5 91.55(18) . . ?
O10 Zn2 O5 93.74(18) . . ?
O6 Zn2 O5 87.44(17) . . ?
O8 Zn2 O7 89.69(17) . . ?
O10 Zn2 O7 98.80(18) . . ?
O6 Zn2 O7 83.99(16) . . ?
O5 Zn2 O7 163.54(15) . . ?
C47 O5 C91 113.2(5) . . ?
C47 O5 Zn2 120.0(3) . . ?
C91 O5 Zn2 126.8(4) . . ?
C80 O6 Zn3 128.2(4) . . ?
C80 O6 Zn2 135.5(4) . . ?
Zn3 O6 Zn2 96.30(18) . . ?
C69 O7 C92 112.6(5) . . ?
C69 O7 Zn2 119.1(3) . . ?
C92 O7 Zn2 128.3(4) . . ?
C58 O8 Zn2 134.3(4) . . ?
C48 C47 C52 122.6(6) . . ?
C48 C47 O5 118.2(6) . . ?
C52 C47 O5 119.2(6) . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 C90 119.9(6) . . ?
C47 C48 C90 122.0(6) . . ?
C48 C49 C50 121.5(7) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 118.1(6) . . ?
C51 C50 C53 120.5(6) . . ?
C49 C50 C53 121.3(7) . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 117.5(6) . . ?
C47 C52 C57 121.9(6) . . ?
C51 C52 C57 120.3(6) . . ?
C54 C53 C56 115.5(14) . . ?
C56X C53 C55X 112(2) . . ?
C54 C53 C50 115.1(9) . . ?
C56 C53 C50 110.9(12) . . ?
C56X C53 C50 117(2) . . ?
C55X C53 C50 113.9(16) . . ?
C56X C53 C54X 101(2) . . ?
C55X C53 C54X 104.4(17) . . ?
C50 C53 C54X 106.3(12) . . ?
C54 C53 C55 105.2(12) . . ?
C56 C53 C55 104.6(10) . . ?
C50 C53 C55 104.0(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54X H54D 109.5 . . ?
C53 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C53 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C53 C55X H55D 109.5 . . ?
C53 C55X H55E 109.5 . . ?
H55D C55X H55E 109.5 . . ?
C53 C55X H55F 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C53 C56X H56D 109.5 . . ?
C53 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C53 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
C59 C57 C52 109.8(5) . . ?
C59 C57 H57A 109.7 . . ?
C52 C57 H57A 109.7 . . ?
C59 C57 H57B 109.7 . . ?
C52 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O8 C58 C59 121.6(6) . . ?
O8 C58 C63 120.3(6) . . ?
C59 C58 C63 118.1(6) . . ?
C58 C59 C60 120.4(6) . . ?
C58 C59 C57 120.5(6) . . ?
C60 C59 C57 119.0(6) . . ?
C61 C60 C59 122.2(6) . . ?
C62 C61 C60 116.3(6) . . ?
C62 C61 C64 121.3(6) . . ?
C60 C61 C64 122.3(6) . . ?
C63 C62 C61 123.2(6) . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C62 C63 C58 119.8(6) . . ?
C62 C63 C68 120.3(6) . . ?
C58 C63 C68 119.8(6) . . ?
C66 C64 C67 107.9(10) . . ?
C66 C64 C61 111.0(7) . . ?
C67 C64 C61 109.4(7) . . ?
C66 C64 C65 108.3(7) . . ?
C67 C64 C65 107.3(9) . . ?
C61 C64 C65 112.8(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 C70 110.3(5) . . ?
C63 C68 H68A 109.6 . . ?
C70 C68 H68A 109.6 . . ?
C63 C68 H68B 109.6 . . ?
C70 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 O7 120.1(5) . . ?
C70 C69 C74 121.8(6) . . ?
O7 C69 C74 118.1(5) . . ?
C71 C70 C69 117.9(6) . . ?
C71 C70 C68 120.0(6) . . ?
C69 C70 C68 121.9(6) . . ?
C70 C71 C72 122.7(6) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C73 C72 C71 116.8(6) . . ?
C73 C72 C75 122.6(6) . . ?
C71 C72 C75 120.6(6) . . ?
C72 C73 C74 123.3(6) . . ?
C72 C73 H73 118.4 . . ?
C74 C73 H73 118.4 . . ?
C73 C74 C69 117.4(6) . . ?
C73 C74 C79 120.1(6) . . ?
C69 C74 C79 122.4(6) . . ?
C76 C75 C78 108.5(9) . . ?
C78X C75 C76X 110(2) . . ?
C78X C75 C77X 110.2(17) . . ?
C76X C75 C77X 109.9(17) . . ?
C76 C75 C77 110.4(10) . . ?
C78 C75 C77 107.7(9) . . ?
C78X C75 C72 109.3(12) . . ?
C76 C75 C72 109.3(7) . . ?
C78 C75 C72 112.4(7) . . ?
C76X C75 C72 110.0(14) . . ?
C77X C75 C72 107.7(13) . . ?
C77 C75 C72 108.6(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C76X H76D 109.5 . . ?
C75 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C75 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C75 C77X H77D 109.5 . . ?
C75 C77X H77E 109.5 . . ?
H77D C77X H77E 109.5 . . ?
C75 C77X H77F 109.5 . . ?
H77D C77X H77F 109.5 . . ?
H77E C77X H77F 109.5 . . ?
C75 C78X H78D 109.5 . . ?
C75 C78X H78E 109.5 . . ?
H78D C78X H78E 109.5 . . ?
C75 C78X H78F 109.5 . . ?
H78D C78X H78F 109.5 . . ?
H78E C78X H78F 109.5 . . ?
C81 C79 C74 110.5(5) . . ?
C81 C79 H79A 109.6 . . ?
C74 C79 H79A 109.6 . . ?
C81 C79 H79B 109.6 . . ?
C74 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O6 C80 C81 119.5(6) . . ?
O6 C80 C85 120.6(6) . . ?
C81 C80 C85 119.9(6) . . ?
C80 C81 C82 118.8(6) . . ?
C80 C81 C79 121.8(6) . . ?
C82 C81 C79 119.3(6) . . ?
C83 C82 C81 122.8(6) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C82 C83 C84 116.5(6) . . ?
C82 C83 C86 123.7(7) . . ?
C84 C83 C86 119.8(6) . . ?
C85 C84 C83 122.9(6) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C84 C85 C80 119.1(6) . . ?
C84 C85 C90 119.3(6) . . ?
C80 C85 C90 121.6(6) . . ?
C87 C86 C83 113.1(7) . . ?
C87 C86 C88 110.1(9) . . ?
C83 C86 C88 108.6(7) . . ?
C87 C86 C89 108.4(7) . . ?
C83 C86 C89 109.8(7) . . ?
C88 C86 C89 106.7(9) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C48 C90 C85 112.1(5) . . ?
C48 C90 H90A 109.2 . . ?
C85 C90 H90A 109.2 . . ?
C48 C90 H90B 109.2 . . ?
C85 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O5 C91 H91A 109.5 . . ?
O5 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O5 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O7 C92 H92A 109.5 . . ?
O7 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O7 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O9 Zn3 131.0(4) . . ?
C93 O9 Zn1 127.5(4) . . ?
Zn3 O9 Zn1 100.2(2) . . ?
O9 C93 C94 113.2(7) . . ?
O9 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
O9 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 Zn3 O9 114.7(2) . . ?
O10 Zn3 O2 137.5(2) . . ?
O9 Zn3 O2 81.68(18) . . ?
O10 Zn3 O6 82.35(18) . . ?
O9 Zn3 O6 138.8(2) . . ?
O2 Zn3 O6 111.62(17) . . ?
O10 Zn3 Zn2 40.73(13) . . ?
O9 Zn3 Zn2 136.93(14) . . ?
O2 Zn3 Zn2 141.35(13) . . ?
O6 Zn3 Zn2 41.97(12) . . ?
C95 O10 Zn3 130.8(4) . . ?
C95 O10 Zn2 127.3(4) . . ?
Zn3 O10 Zn2 99.4(2) . . ?
O10 C95 C96 114.2(7) . . ?
O10 C95 H95A 108.7 . . ?
C96 C95 H95A 108.7 . . ?
O10 C95 H95B 108.7 . . ?
C96 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C97 C98 179.5(11) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C99 C100 177(2) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C99X C100 H10J 109.5 . . ?
C99X C100 H10K 109.5 . . ?
H10J C100 H10K 109.5 . . ?
C99X C100 H10L 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
N2X C99X C100 167(5) . . ?
N3 C101 C102 173(2) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N3X C10X C11X 136(4) . . ?
C10X C11X H11C 109.5 . . ?
C10X C11X H11D 109.5 . . ?
H11C C11X H11D 109.5 . . ?
C10X C11X H11E 109.5 . . ?
H11C C11X H11E 109.5 . . ?
H11D C11X H11E 109.5 . . ?
N4 C103 C104 177.8(12) . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 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 O4 1.870(5) . ?
Zn1 O9 1.970(5) . ?
Zn1 O2 2.005(4) . ?
Zn1 O1 2.200(4) . ?
Zn1 O3 2.241(4) . ?
O1 C1 1.423(7) . ?
O1 C45 1.438(8) . ?
O2 C34 1.360(7) . ?
O2 Zn3 1.979(4) . ?
O3 C23 1.407(8) . ?
O3 C46 1.433(8) . ?
O4 C12 1.335(8) . ?
C1 C6 1.390(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.373(9) . ?
C2 C44 1.522(9) . ?
C3 C4 1.410(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(9) . ?
C4 C7 1.537(9) . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.516(9) . ?
C7 C10 1.516(11) . ?
C7 C9 1.531(10) . ?
C7 C8 1.535(10) . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 C13 1.520(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.409(9) . ?
C12 C17 1.420(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(9) . ?
C15 C18 1.548(10) . ?
C16 C17 1.391(9) . ?
C16 H16 0.9500 . ?
C17 C22 1.523(9) . ?
C18 C19 1.507(11) . ?
C18 C19X 1.53(2) . ?
C18 C21 1.532(12) . ?
C18 C21X 1.53(2) . ?
C18 C20 1.540(13) . ?
C18 C20X 1.54(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.534(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(9) . ?
C23 C28 1.402(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.394(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(9) . ?
C26 C29 1.543(9) . ?
C27 C28 1.395(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(9) . ?
C29 C32 1.520(11) . ?
C29 C30 1.529(10) . ?
C29 C31 1.537(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.531(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.385(9) . ?
C34 C39 1.412(9) . ?
C35 C36 1.382(9) . ?
C36 C37 1.392(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(10) . ?
C37 C40 1.534(10) . ?
C38 C39 1.379(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(9) . ?
C40 C42 1.528(12) . ?
C40 C43 1.532(11) . ?
C40 C41 1.533(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Zn2 O8 1.872(4) . ?
Zn2 O10 1.961(4) . ?
Zn2 O6 1.995(4) . ?
Zn2 O5 2.206(4) . ?
Zn2 O7 2.267(4) . ?
O5 C47 1.407(8) . ?
O5 C91 1.423(8) . ?
O6 C80 1.373(8) . ?
O6 Zn3 1.985(4) . ?
O7 C69 1.402(7) . ?
O7 C92 1.445(8) . ?
O8 C58 1.333(8) . ?
C47 C48 1.383(9) . ?
C47 C52 1.384(9) . ?
C48 C49 1.383(9) . ?
C48 C90 1.505(9) . ?
C49 C50 1.399(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(10) . ?
C50 C53 1.544(10) . ?
C51 C52 1.388(10) . ?
C51 H51 0.9500 . ?
C52 C57 1.527(9) . ?
C53 C54 1.459(14) . ?
C53 C56 1.509(14) . ?
C53 C56X 1.52(2) . ?
C53 C55X 1.53(2) . ?
C53 C54X 1.60(2) . ?
C53 C55 1.625(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C57 C59 1.508(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.398(9) . ?
C58 C63 1.424(9) . ?
C59 C60 1.408(9) . ?
C60 C61 1.401(9) . ?
C61 C62 1.398(10) . ?
C61 C64 1.509(10) . ?
C62 C63 1.388(9) . ?
C62 H62 0.9500 . ?
C63 C68 1.516(9) . ?
C64 C66 1.471(12) . ?
C64 C67 1.507(13) . ?
C64 C65 1.537(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.526(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.389(9) . ?
C69 C74 1.406(9) . ?
C70 C71 1.389(9) . ?
C71 C72 1.401(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(9) . ?
C72 C75 1.538(10) . ?
C73 C74 1.389(9) . ?
C73 H73 0.9500 . ?
C74 C79 1.527(8) . ?
C75 C78X 1.502(19) . ?
C75 C76 1.515(13) . ?
C75 C78 1.522(12) . ?
C75 C76X 1.527(18) . ?
C75 C77X 1.53(2) . ?
C75 C77 1.533(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77X H77D 0.9800 . ?
C77X H77E 0.9800 . ?
C77X H77F 0.9800 . ?
C78X H78D 0.9800 . ?
C78X H78E 0.9800 . ?
C78X H78F 0.9800 . ?
C79 C81 1.514(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.397(9) . ?
C80 C85 1.409(9) . ?
C81 C82 1.399(9) . ?
C82 C83 1.391(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.401(10) . ?
C83 C86 1.516(10) . ?
C84 C85 1.380(9) . ?
C84 H84 0.9500 . ?
C85 C90 1.516(9) . ?
C86 C87 1.515(12) . ?
C86 C88 1.520(12) . ?
C86 C89 1.557(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O9 C93 1.398(8) . ?
O9 Zn3 1.929(5) . ?
C93 C94 1.475(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Zn3 O10 1.928(5) . ?
O10 C95 1.406(9) . ?
C95 C96 1.476(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.120(9) . ?
C97 C98 1.455(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N2 C99 1.126(14) . ?
C99 C100 1.447(14) . ?
C100 C99X 1.457(19) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
N2X C99X 1.124(19) . ?
N3 C101 1.162(17) . ?
C101 C102 1.462(17) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N3X C10X 1.18(2) . ?
C10X C11X 1.48(2) . ?
C11X H11C 0.9800 . ?
C11X H11D 0.9800 . ?
C11X H11E 0.9800 . ?
N4 C103 1.118(10) . ?
C103 C104 1.454(11) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
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
O9 Zn1 O4 C12 -174.7(6) . . . . ?
O2 Zn1 O4 C12 9.0(9) . . . . ?
O1 Zn1 O4 C12 -79.0(6) . . . . ?
O3 Zn1 O4 C12 85.9(6) . . . . ?
C45 O1 C1 C6 94.7(7) . . . . ?
Zn1 O1 C1 C6 -87.0(6) . . . . ?
C45 O1 C1 C2 -85.3(7) . . . . ?
Zn1 O1 C1 C2 93.0(6) . . . . ?
C6 C1 C2 C3 -5.1(9) . . . . ?
O1 C1 C2 C3 174.9(5) . . . . ?
C6 C1 C2 C44 169.1(6) . . . . ?
O1 C1 C2 C44 -10.9(9) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C44 C2 C3 C4 -173.2(6) . . . . ?
C2 C3 C4 C5 4.1(9) . . . . ?
C2 C3 C4 C7 -175.1(6) . . . . ?
C3 C4 C5 C6 -6.0(9) . . . . ?
C7 C4 C5 C6 173.2(6) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C4 C5 C6 C11 177.8(6) . . . . ?
C2 C1 C6 C5 3.4(9) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C11 -171.9(6) . . . . ?
O1 C1 C6 C11 8.1(9) . . . . ?
C5 C4 C7 C10 4.4(10) . . . . ?
C3 C4 C7 C10 -176.4(7) . . . . ?
C5 C4 C7 C9 -115.2(7) . . . . ?
C3 C4 C7 C9 63.9(8) . . . . ?
C5 C4 C7 C8 125.2(7) . . . . ?
C3 C4 C7 C8 -55.7(8) . . . . ?
C5 C6 C11 C13 -78.3(7) . . . . ?
C1 C6 C11 C13 96.8(7) . . . . ?
Zn1 O4 C12 C13 88.8(8) . . . . ?
Zn1 O4 C12 C17 -94.6(7) . . . . ?
O4 C12 C13 C14 178.6(6) . . . . ?
C17 C12 C13 C14 1.9(9) . . . . ?
O4 C12 C13 C11 -4.4(9) . . . . ?
C17 C12 C13 C11 178.9(6) . . . . ?
C6 C11 C13 C14 86.4(7) . . . . ?
C6 C11 C13 C12 -90.6(7) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C11 C13 C14 C15 -178.4(6) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C13 C14 C15 C18 -179.7(6) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C18 C15 C16 C17 -179.4(6) . . . . ?
C15 C16 C17 C12 -0.4(10) . . . . ?
C15 C16 C17 C22 178.7(6) . . . . ?
O4 C12 C17 C16 -177.8(6) . . . . ?
C13 C12 C17 C16 -1.0(9) . . . . ?
O4 C12 C17 C22 3.1(9) . . . . ?
C13 C12 C17 C22 179.9(6) . . . . ?
C16 C15 C18 C19 179.1(9) . . . . ?
C14 C15 C18 C19 -1.2(12) . . . . ?
C16 C15 C18 C19X 129(2) . . . . ?
C14 C15 C18 C19X -51(2) . . . . ?
C16 C15 C18 C21 59.6(9) . . . . ?
C14 C15 C18 C21 -120.7(8) . . . . ?
C16 C15 C18 C21X 10(2) . . . . ?
C14 C15 C18 C21X -170.1(19) . . . . ?
C16 C15 C18 C20 -60.1(9) . . . . ?
C14 C15 C18 C20 119.6(8) . . . . ?
C16 C15 C18 C20X -111.0(19) . . . . ?
C14 C15 C18 C20X 69(2) . . . . ?
C16 C17 C22 C24 -89.3(7) . . . . ?
C12 C17 C22 C24 89.7(7) . . . . ?
C46 O3 C23 C24 -83.8(7) . . . . ?
Zn1 O3 C23 C24 86.4(6) . . . . ?
C46 O3 C23 C28 97.2(7) . . . . ?
Zn1 O3 C23 C28 -92.7(6) . . . . ?
C28 C23 C24 C25 -4.2(9) . . . . ?
O3 C23 C24 C25 176.7(5) . . . . ?
C28 C23 C24 C22 171.6(5) . . . . ?
O3 C23 C24 C22 -7.4(9) . . . . ?
C17 C22 C24 C23 -96.6(7) . . . . ?
C17 C22 C24 C25 79.3(7) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C22 C24 C25 C26 -175.1(6) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C24 C25 C26 C29 -178.3(6) . . . . ?
C25 C26 C27 C28 -1.6(9) . . . . ?
C29 C26 C27 C28 178.6(6) . . . . ?
C26 C27 C28 C23 -1.6(9) . . . . ?
C26 C27 C28 C33 173.5(6) . . . . ?
C24 C23 C28 C27 4.6(9) . . . . ?
O3 C23 C28 C27 -176.4(5) . . . . ?
C24 C23 C28 C33 -170.3(6) . . . . ?
O3 C23 C28 C33 8.8(8) . . . . ?
C25 C26 C29 C32 -176.5(6) . . . . ?
C27 C26 C29 C32 3.3(9) . . . . ?
C25 C26 C29 C30 -55.5(8) . . . . ?
C27 C26 C29 C30 124.3(7) . . . . ?
C25 C26 C29 C31 64.1(8) . . . . ?
C27 C26 C29 C31 -116.2(7) . . . . ?
C27 C28 C33 C35 -80.4(7) . . . . ?
C23 C28 C33 C35 94.4(7) . . . . ?
Zn3 O2 C34 C35 -83.1(7) . . . . ?
Zn1 O2 C34 C35 93.8(7) . . . . ?
Zn3 O2 C34 C39 95.9(6) . . . . ?
Zn1 O2 C34 C39 -87.2(7) . . . . ?
O2 C34 C35 C36 -179.8(5) . . . . ?
C39 C34 C35 C36 1.2(9) . . . . ?
O2 C34 C35 C33 -4.0(8) . . . . ?
C39 C34 C35 C33 177.0(5) . . . . ?
C28 C33 C35 C36 86.3(7) . . . . ?
C28 C33 C35 C34 -89.6(7) . . . . ?
C34 C35 C36 C37 -0.2(9) . . . . ?
C33 C35 C36 C37 -176.0(5) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C35 C36 C37 C40 -179.9(6) . . . . ?
C36 C37 C38 C39 0.8(9) . . . . ?
C40 C37 C38 C39 180.0(6) . . . . ?
C37 C38 C39 C34 0.2(9) . . . . ?
C37 C38 C39 C44 179.8(6) . . . . ?
O2 C34 C39 C38 179.8(5) . . . . ?
C35 C34 C39 C38 -1.2(9) . . . . ?
O2 C34 C39 C44 0.2(9) . . . . ?
C35 C34 C39 C44 179.3(5) . . . . ?
C38 C37 C40 C42 -67.0(9) . . . . ?
C36 C37 C40 C42 112.1(8) . . . . ?
C38 C37 C40 C43 54.2(9) . . . . ?
C36 C37 C40 C43 -126.7(8) . . . . ?
C38 C37 C40 C41 173.0(6) . . . . ?
C36 C37 C40 C41 -7.8(9) . . . . ?
C38 C39 C44 C2 -85.9(7) . . . . ?
C34 C39 C44 C2 93.6(7) . . . . ?
C3 C2 C44 C39 81.0(7) . . . . ?
C1 C2 C44 C39 -93.1(7) . . . . ?
O10 Zn2 O8 C58 -174.7(5) . . . . ?
O6 Zn2 O8 C58 8.5(8) . . . . ?
O5 Zn2 O8 C58 -78.9(6) . . . . ?
O7 Zn2 O8 C58 84.7(6) . . . . ?
C91 O5 C47 C48 -86.9(7) . . . . ?
Zn2 O5 C47 C48 92.5(6) . . . . ?
C91 O5 C47 C52 93.2(7) . . . . ?
Zn2 O5 C47 C52 -87.4(6) . . . . ?
C52 C47 C48 C49 -2.0(10) . . . . ?
O5 C47 C48 C49 178.1(6) . . . . ?
C52 C47 C48 C90 172.6(6) . . . . ?
O5 C47 C48 C90 -7.3(9) . . . . ?
C47 C48 C49 C50 -0.9(10) . . . . ?
C90 C48 C49 C50 -175.6(6) . . . . ?
C48 C49 C50 C51 2.9(11) . . . . ?
C48 C49 C50 C53 -178.4(7) . . . . ?
C49 C50 C51 C52 -2.2(11) . . . . ?
C53 C50 C51 C52 179.1(7) . . . . ?
C48 C47 C52 C51 2.7(10) . . . . ?
O5 C47 C52 C51 -177.4(6) . . . . ?
C48 C47 C52 C57 -170.6(6) . . . . ?
O5 C47 C52 C57 9.3(9) . . . . ?
C50 C51 C52 C47 -0.5(11) . . . . ?
C50 C51 C52 C57 173.0(7) . . . . ?
C51 C50 C53 C54 178.8(16) . . . . ?
C49 C50 C53 C54 0.2(19) . . . . ?
C51 C50 C53 C56 45.3(14) . . . . ?
C49 C50 C53 C56 -133.3(11) . . . . ?
C51 C50 C53 C56X 28(2) . . . . ?
C49 C50 C53 C56X -151(2) . . . . ?
C51 C50 C53 C55X -106(2) . . . . ?
C49 C50 C53 C55X 75(2) . . . . ?
C51 C50 C53 C54X 139.7(18) . . . . ?
C49 C50 C53 C54X -38.9(19) . . . . ?
C51 C50 C53 C55 -66.6(12) . . . . ?
C49 C50 C53 C55 114.7(11) . . . . ?
C47 C52 C57 C59 95.2(7) . . . . ?
C51 C52 C57 C59 -78.0(8) . . . . ?
Zn2 O8 C58 C59 89.4(7) . . . . ?
Zn2 O8 C58 C63 -93.0(7) . . . . ?
O8 C58 C59 C60 178.9(6) . . . . ?
C63 C58 C59 C60 1.2(9) . . . . ?
O8 C58 C59 C57 -4.7(9) . . . . ?
C63 C58 C59 C57 177.6(5) . . . . ?
C52 C57 C59 C58 -90.9(7) . . . . ?
C52 C57 C59 C60 85.6(7) . . . . ?
C58 C59 C60 C61 -0.9(10) . . . . ?
C57 C59 C60 C61 -177.4(6) . . . . ?
C59 C60 C61 C62 -0.1(9) . . . . ?
C59 C60 C61 C64 178.2(6) . . . . ?
C60 C61 C62 C63 0.8(9) . . . . ?
C64 C61 C62 C63 -177.6(6) . . . . ?
C61 C62 C63 C58 -0.5(9) . . . . ?
C61 C62 C63 C68 178.2(6) . . . . ?
O8 C58 C63 C62 -178.2(5) . . . . ?
C59 C58 C63 C62 -0.5(9) . . . . ?
O8 C58 C63 C68 3.1(9) . . . . ?
C59 C58 C63 C68 -179.2(5) . . . . ?
C62 C61 C64 C66 -57.8(10) . . . . ?
C60 C61 C64 C66 123.9(9) . . . . ?
C62 C61 C64 C67 61.1(11) . . . . ?
C60 C61 C64 C67 -117.2(10) . . . . ?
C62 C61 C64 C65 -179.6(7) . . . . ?
C60 C61 C64 C65 2.1(10) . . . . ?
C62 C63 C68 C70 -87.3(7) . . . . ?
C58 C63 C68 C70 91.3(7) . . . . ?
C92 O7 C69 C70 -91.1(7) . . . . ?
Zn2 O7 C69 C70 86.0(6) . . . . ?
C92 O7 C69 C74 89.4(6) . . . . ?
Zn2 O7 C69 C74 -93.5(5) . . . . ?
O7 C69 C70 C71 176.6(5) . . . . ?
C74 C69 C70 C71 -3.9(9) . . . . ?
O7 C69 C70 C68 -8.1(9) . . . . ?
C74 C69 C70 C68 171.4(6) . . . . ?
C63 C68 C70 C71 78.8(7) . . . . ?
C63 C68 C70 C69 -96.4(7) . . . . ?
C69 C70 C71 C72 1.2(9) . . . . ?
C68 C70 C71 C72 -174.2(6) . . . . ?
C70 C71 C72 C73 1.6(9) . . . . ?
C70 C71 C72 C75 -177.5(6) . . . . ?
C71 C72 C73 C74 -1.8(10) . . . . ?
C75 C72 C73 C74 177.3(6) . . . . ?
C72 C73 C74 C69 -0.7(10) . . . . ?
C72 C73 C74 C79 175.0(6) . . . . ?
C70 C69 C74 C73 3.7(9) . . . . ?
O7 C69 C74 C73 -176.9(5) . . . . ?
C70 C69 C74 C79 -171.9(6) . . . . ?
O7 C69 C74 C79 7.5(9) . . . . ?
C73 C72 C75 C78X 42(2) . . . . ?
C71 C72 C75 C78X -138.4(19) . . . . ?
C73 C72 C75 C76 121.5(10) . . . . ?
C71 C72 C75 C76 -59.5(11) . . . . ?
C73 C72 C75 C78 1.0(12) . . . . ?
C71 C72 C75 C78 -179.9(9) . . . . ?
C73 C72 C75 C76X 163(2) . . . . ?
C71 C72 C75 C76X -18(2) . . . . ?
C73 C72 C75 C77X -77.2(15) . . . . ?
C71 C72 C75 C77X 101.9(15) . . . . ?
C73 C72 C75 C77 -118.0(11) . . . . ?
C71 C72 C75 C77 61.1(11) . . . . ?
C73 C74 C79 C81 -80.0(7) . . . . ?
C69 C74 C79 C81 95.4(7) . . . . ?
Zn3 O6 C80 C81 -83.9(6) . . . . ?
Zn2 O6 C80 C81 95.4(7) . . . . ?
Zn3 O6 C80 C85 93.7(6) . . . . ?
Zn2 O6 C80 C85 -86.9(7) . . . . ?
O6 C80 C81 C82 177.3(5) . . . . ?
C85 C80 C81 C82 -0.4(9) . . . . ?
O6 C80 C81 C79 -5.7(8) . . . . ?
C85 C80 C81 C79 176.6(5) . . . . ?
C74 C79 C81 C80 -86.8(7) . . . . ?
C74 C79 C81 C82 90.1(7) . . . . ?
C80 C81 C82 C83 -0.6(9) . . . . ?
C79 C81 C82 C83 -177.7(6) . . . . ?
C81 C82 C83 C84 1.7(10) . . . . ?
C81 C82 C83 C86 -179.1(6) . . . . ?
C82 C83 C84 C85 -1.8(10) . . . . ?
C86 C83 C84 C85 178.9(7) . . . . ?
C83 C84 C85 C80 0.9(9) . . . . ?
C83 C84 C85 C90 179.4(6) . . . . ?
O6 C80 C85 C84 -177.5(5) . . . . ?
C81 C80 C85 C84 0.2(9) . . . . ?
O6 C80 C85 C90 4.1(8) . . . . ?
C81 C80 C85 C90 -178.2(5) . . . . ?
C82 C83 C86 C87 -2.6(11) . . . . ?
C84 C83 C86 C87 176.6(7) . . . . ?
C82 C83 C86 C88 119.9(10) . . . . ?
C84 C83 C86 C88 -60.9(11) . . . . ?
C82 C83 C86 C89 -123.7(8) . . . . ?
C84 C83 C86 C89 55.4(9) . . . . ?
C49 C48 C90 C85 78.2(8) . . . . ?
C47 C48 C90 C85 -96.3(7) . . . . ?
C84 C85 C90 C48 -89.2(7) . . . . ?
C80 C85 C90 C48 89.2(7) . . . . ?
Zn3 O9 C93 C94 175.2(7) . . . . ?
Zn1 O9 C93 C94 10.4(11) . . . . ?
Zn3 O10 C95 C96 -165.7(5) . . . . ?
Zn2 O10 C95 C96 36.5(10) . . . . ?
