#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304026.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_4304026
loop_
_publ_author_name
'Atasi Mukherjee'
'Francesc Lloret'
'Rabindranath Mukherjee'
_publ_contact_author
; Rabindranath Mukherjee
  Department of Chemistry
  Indian Institute of Technology
  Kanpur 208016
  INDIA
;
_publ_contact_author_email       RNM@IITK.AC.IN
_publ_contact_author_fax         '+91 (512) 2597437'
_publ_contact_author_phone       '+91 (512) 2597437'
_publ_section_title
;
Synthesis and Properties of Diphenoxo-Bridged CoII, NiII, CuII, and
ZnII Complexes of a New Tripodal Ligand: Generation and Properties of
MII-Coordinated Phenoxyl Radical Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4471
_journal_page_last               4480
_journal_paper_doi               10.1021/ic701283b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C60 H76 N4 O6 Zn2'
_chemical_formula_sum            'C60 H76 N4 O6 Zn2'
_chemical_formula_weight         1079.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.542(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   40.963(5)
_cell_length_b                   14.032(5)
_cell_length_c                   20.353(5)
_cell_measurement_temperature    100(2)
_cell_volume                     11271(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXLS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37188
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1049P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                7718
_reflns_number_total             13875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701283b-file004_1.cif
_cod_data_source_block           24aprc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.865674(15) 0.17914(4) 0.54389(3) 0.01926(17) Uani 1 1 d . . .
Zn2 Zn 0.879128(15) 0.05927(4) 0.68384(3) 0.02032(17) Uani 1 1 d . . .
O1 O 0.85089(9) 0.1728(2) 0.63081(17) 0.0209(8) Uani 1 1 d . . .
O2 O 0.90100(8) 0.2654(2) 0.53340(17) 0.0210(8) Uani 1 1 d . . .
O3 O 0.89294(9) 0.0617(2) 0.59707(17) 0.0228(8) Uani 1 1 d . . .
O4 O 0.83732(9) 0.0012(2) 0.69155(18) 0.0229(8) Uani 1 1 d . A .
N1 N 0.82645(10) 0.2864(3) 0.5055(2) 0.0202(9) Uani 1 1 d . . .
N2 N 0.84514(10) 0.0935(3) 0.4598(2) 0.0198(9) Uani 1 1 d . . .
N3 N 0.90782(11) -0.0691(3) 0.7188(2) 0.0278(11) Uani 1 1 d . . .
N4 N 0.91668(12) 0.1498(4) 0.7463(2) 0.0343(12) Uani 1 1 d . . .
C1 C 0.82575(13) 0.2173(3) 0.6501(2) 0.0177(11) Uani 1 1 d . . .
C2 C 0.82641(13) 0.2182(4) 0.7193(3) 0.0229(11) Uani 1 1 d . . .
H2 H 0.8447 0.1887 0.7516 0.027 Uiso 1 1 calc R . .
C3 C 0.80086(14) 0.2612(4) 0.7415(3) 0.0268(13) Uani 1 1 d . . .
H3 H 0.8013 0.2592 0.7884 0.032 Uiso 1 1 calc R . .
C4 C 0.77494(14) 0.3067(4) 0.6958(3) 0.0265(12) Uani 1 1 d . . .
H4 H 0.7574 0.3362 0.7109 0.032 Uiso 1 1 calc R . .
C5 C 0.77432(13) 0.3096(4) 0.6278(3) 0.0262(12) Uani 1 1 d . . .
H5 H 0.7564 0.3423 0.5965 0.031 Uiso 1 1 calc R . .
C6 C 0.79957(13) 0.2652(3) 0.6040(3) 0.0224(11) Uani 1 1 d . . .
C7 C 0.79575(13) 0.2621(4) 0.5284(3) 0.0257(12) Uani 1 1 d . . .
H7A H 0.7883 0.1971 0.5119 0.031 Uiso 1 1 calc R . .
H7B H 0.7774 0.3065 0.5059 0.031 Uiso 1 1 calc R . .
C8 C 0.84224(13) 0.3754(3) 0.5400(3) 0.0221(11) Uani 1 1 d . . .
H8A H 0.8512 0.3627 0.5894 0.027 Uiso 1 1 calc R . .
H8B H 0.8246 0.4251 0.5344 0.027 Uiso 1 1 calc R . .
C9 C 0.87062(13) 0.4129(4) 0.5127(3) 0.0224(11) Uani 1 1 d . . .
C10 C 0.86919(14) 0.5077(4) 0.4932(3) 0.0284(13) Uani 1 1 d . . .
H10 H 0.8505 0.5454 0.4967 0.034 Uiso 1 1 calc R . .
C11 C 0.89450(14) 0.5496(4) 0.4686(3) 0.0303(13) Uani 1 1 d . . .
C12 C 0.89215(15) 0.6565(4) 0.4498(3) 0.0380(15) Uani 1 1 d . . .
C13 C 0.8843(2) 0.7174(5) 0.5076(4) 0.062(2) Uani 1 1 d . . .
H13A H 0.9022 0.7080 0.5500 0.093 Uiso 1 1 calc R . .
H13B H 0.8625 0.6976 0.5145 0.093 Uiso 1 1 calc R . .
H13C H 0.8832 0.7849 0.4948 0.093 Uiso 1 1 calc R . .
C14 C 0.8641(2) 0.6715(5) 0.3861(4) 0.073(3) Uani 1 1 d . . .
H14A H 0.8430 0.6457 0.3925 0.109 Uiso 1 1 calc R . .
H14B H 0.8697 0.6387 0.3480 0.109 Uiso 1 1 calc R . .
H14C H 0.8614 0.7398 0.3762 0.109 Uiso 1 1 calc R . .
C15 C 0.92562(18) 0.6947(5) 0.4421(4) 0.058(2) Uani 1 1 d . . .
H15A H 0.9434 0.6835 0.4843 0.087 Uiso 1 1 calc R . .
H15B H 0.9236 0.7632 0.4327 0.087 Uiso 1 1 calc R . .
H15C H 0.9315 0.6619 0.4042 0.087 Uiso 1 1 calc R . .
C16 C 0.92062(14) 0.4893(4) 0.4629(3) 0.0283(13) Uani 1 1 d . . .
H16 H 0.9379 0.5157 0.4453 0.034 Uiso 1 1 calc R . .
C17 C 0.92335(13) 0.3945(4) 0.4809(3) 0.0244(12) Uani 1 1 d . . .
C18 C 0.95184(13) 0.3329(4) 0.4690(3) 0.0247(12) Uani 1 1 d . . .
C19 C 0.97595(14) 0.3865(4) 0.4358(3) 0.0344(14) Uani 1 1 d . . .
H19A H 0.9935 0.3428 0.4295 0.052 Uiso 1 1 calc R . .
H19B H 0.9866 0.4393 0.4654 0.052 Uiso 1 1 calc R . .
H19C H 0.9632 0.4116 0.3915 0.052 Uiso 1 1 calc R . .
C20 C 0.93662(14) 0.2528(4) 0.4202(3) 0.0288(13) Uani 1 1 d . . .
H20A H 0.9548 0.2131 0.4121 0.043 Uiso 1 1 calc R . .
H20B H 0.9233 0.2799 0.3769 0.043 Uiso 1 1 calc R . .
H20C H 0.9219 0.2138 0.4401 0.043 Uiso 1 1 calc R . .
C21 C 0.97399(14) 0.2934(4) 0.5371(3) 0.0304(13) Uani 1 1 d . . .
H21A H 0.9922 0.2541 0.5284 0.046 Uiso 1 1 calc R . .
H21B H 0.9600 0.2546 0.5590 0.046 Uiso 1 1 calc R . .
H21C H 0.9839 0.3465 0.5671 0.046 Uiso 1 1 calc R . .
C22 C 0.89854(13) 0.3544(4) 0.5101(2) 0.0197(11) Uani 1 1 d . . .
C23 C 0.81608(14) 0.2978(4) 0.4298(3) 0.0255(12) Uani 1 1 d . . .
H23A H 0.8179 0.3660 0.4189 0.031 Uiso 1 1 calc R . .
H23B H 0.7920 0.2794 0.4126 0.031 Uiso 1 1 calc R . .
C24 C 0.83685(13) 0.2392(4) 0.3916(3) 0.0272(13) Uani 1 1 d . . .
H24A H 0.8298 0.2568 0.3427 0.033 Uiso 1 1 calc R . .
H24B H 0.8611 0.2559 0.4095 0.033 Uiso 1 1 calc R . .
C25 C 0.83295(12) 0.1338(4) 0.3978(3) 0.0223(11) Uani 1 1 d . . .
C26 C 0.81739(14) 0.0802(4) 0.3411(3) 0.0322(14) Uani 1 1 d . . .
H26 H 0.8087 0.1104 0.2982 0.039 Uiso 1 1 calc R . .
C27 C 0.81441(16) -0.0171(5) 0.3468(3) 0.0386(15) Uani 1 1 d . . .
H27 H 0.8037 -0.0547 0.3083 0.046 Uiso 1 1 calc R . .
C28 C 0.82745(16) -0.0589(4) 0.4105(3) 0.0373(15) Uani 1 1 d . . .
H28 H 0.8265 -0.1260 0.4160 0.045 Uiso 1 1 calc R . .
C29 C 0.84174(14) -0.0011(4) 0.4654(3) 0.0310(13) Uani 1 1 d . . .
H29 H 0.8495 -0.0295 0.5092 0.037 Uiso 1 1 calc R . .
C30 C 0.91849(12) 0.0127(4) 0.5835(3) 0.0203(11) Uani 1 1 d . . .
C31 C 0.93519(14) 0.0488(4) 0.5385(3) 0.0313(13) Uani 1 1 d . . .
H31 H 0.9289 0.1095 0.5185 0.038 Uiso 1 1 calc R . .
C32 C 0.96091(15) -0.0010(4) 0.5218(3) 0.0361(15) Uani 1 1 d . . .
H32 H 0.9717 0.0252 0.4900 0.043 Uiso 1 1 calc R . .
C33 C 0.97120(15) -0.0892(4) 0.5512(3) 0.0355(15) Uani 1 1 d . . .
H33 H 0.9891 -0.1234 0.5404 0.043 Uiso 1 1 calc R . .
C34 C 0.95448(14) -0.1261(4) 0.5972(3) 0.0311(13) Uani 1 1 d . . .
H34 H 0.9612 -0.1862 0.6179 0.037 Uiso 1 1 calc R . .
C35 C 0.92848(13) -0.0770(4) 0.6130(3) 0.0229(12) Uani 1 1 d . . .
C36 C 0.90909(14) -0.1248(4) 0.6574(3) 0.0253(12) Uani 1 1 d . . .
H36A H 0.8856 -0.1368 0.6297 0.030 Uiso 1 1 calc R . .
H36B H 0.9197 -0.1874 0.6724 0.030 Uiso 1 1 calc R . .
C37 C 0.94345(13) -0.0542(5) 0.7627(3) 0.0355(15) Uani 1 1 d . . .
H37A H 0.9579 -0.0333 0.7335 0.043 Uiso 1 1 calc R . .
H37B H 0.9525 -0.1157 0.7838 0.043 Uiso 1 1 calc R . .
C38 C 0.94540(17) 0.0195(5) 0.8186(3) 0.0425(16) Uani 1 1 d . . .
H38A H 0.9263 0.0090 0.8389 0.051 Uiso 1 1 calc R . .
H38B H 0.9667 0.0095 0.8550 0.051 Uiso 1 1 calc R . .
C39 C 0.94435(15) 0.1206(5) 0.7943(3) 0.0370(15) Uani 1 1 d . . .
C40 C 0.97152(17) 0.1800(6) 0.8202(3) 0.0495(19) Uani 1 1 d . . .
H40 H 0.9907 0.1573 0.8541 0.059 Uiso 1 1 calc R . .
C41 C 0.97090(18) 0.2708(6) 0.7974(4) 0.061(2) Uani 1 1 d . . .
H41 H 0.9896 0.3121 0.8150 0.074 Uiso 1 1 calc R . .
C42 C 0.9430(2) 0.3027(6) 0.7484(4) 0.074(3) Uani 1 1 d . . .
H42 H 0.9422 0.3657 0.7310 0.088 Uiso 1 1 calc R . .
C43 C 0.91575(18) 0.2406(5) 0.7247(3) 0.0467(17) Uani 1 1 d . . .
H43 H 0.8960 0.2631 0.6924 0.056 Uiso 1 1 calc R . .
C44 C 0.88863(14) -0.1246(4) 0.7594(3) 0.0292(13) Uani 1 1 d . . .
H44A H 0.9024 -0.1803 0.7800 0.035 Uiso 1 1 calc R . .
H44B H 0.8856 -0.0839 0.7970 0.035 Uiso 1 1 calc R . .
C45 C 0.85471(14) -0.1588(4) 0.7188(3) 0.0256(12) Uani 1 1 d . A .
C46 C 0.84731(16) -0.2545(4) 0.7173(3) 0.0323(14) Uani 1 1 d . . .
H46 H 0.8645 -0.2987 0.7383 0.039 Uiso 1 1 calc R . .
C47 C 0.81483(18) -0.2874(4) 0.6854(3) 0.0357(15) Uani 1 1 d . A .
C48 C 0.80585(19) -0.3956(4) 0.6836(3) 0.0447(18) Uani 1 1 d . . .
C52 C 0.79045(16) -0.2215(4) 0.6534(3) 0.0314(14) Uani 1 1 d . . .
H52 H 0.7684 -0.2439 0.6310 0.038 Uiso 1 1 calc R A .
C53 C 0.79694(14) -0.1234(4) 0.6526(3) 0.0263(12) Uani 1 1 d . A .
C54 C 0.76933(15) -0.0545(4) 0.6160(3) 0.0301(13) Uani 1 1 d . . .
C55 C 0.73553(15) -0.1048(5) 0.5833(3) 0.0462(17) Uani 1 1 d . A .
H55A H 0.7187 -0.0575 0.5604 0.069 Uiso 1 1 calc R . .
H55B H 0.7276 -0.1374 0.6186 0.069 Uiso 1 1 calc R . .
H55C H 0.7388 -0.1515 0.5498 0.069 Uiso 1 1 calc R . .
C56 C 0.76268(15) 0.0200(4) 0.6661(3) 0.0334(14) Uani 1 1 d . A .
H56A H 0.7448 0.0637 0.6418 0.050 Uiso 1 1 calc R . .
H56B H 0.7835 0.0560 0.6858 0.050 Uiso 1 1 calc R . .
H56C H 0.7554 -0.0122 0.7026 0.050 Uiso 1 1 calc R . .
C57 C 0.78026(15) -0.0035(4) 0.5584(3) 0.0348(14) Uani 1 1 d . A .
H57A H 0.7624 0.0407 0.5350 0.052 Uiso 1 1 calc R . .
H57B H 0.7841 -0.0508 0.5258 0.052 Uiso 1 1 calc R . .
H57C H 0.8012 0.0320 0.5777 0.052 Uiso 1 1 calc R . .
C58 C 0.83021(14) -0.0903(4) 0.6874(3) 0.0237(12) Uani 1 1 d . . .
C49A C 0.7911(7) -0.4233(12) 0.6052(10) 0.065(5) Uani 0.40 1 d P A 1
H49A H 0.7850 -0.4910 0.6015 0.098 Uiso 0.40 1 calc PR A 1
H49B H 0.8083 -0.4110 0.5808 0.098 Uiso 0.40 1 calc PR A 1
H49C H 0.7709 -0.3848 0.5852 0.098 Uiso 0.40 1 calc PR A 1
C50A C 0.7826(7) -0.4124(11) 0.7212(11) 0.065(5) Uani 0.40 1 d P A 1
H50A H 0.7809 -0.3556 0.7480 0.098 Uiso 0.40 1 calc PR A 1
H50B H 0.7903 -0.4665 0.7519 0.098 Uiso 0.40 1 calc PR A 1
H50C H 0.7604 -0.4269 0.6901 0.098 Uiso 0.40 1 calc PR A 1
C51A C 0.8403(5) -0.4586(11) 0.7027(15) 0.087(9) Uani 0.40 1 d P A 1
H51A H 0.8345 -0.5264 0.7015 0.130 Uiso 0.40 1 calc PR A 1
H51B H 0.8540 -0.4415 0.7485 0.130 Uiso 0.40 1 calc PR A 1
H51C H 0.8533 -0.4459 0.6695 0.130 Uiso 0.40 1 calc PR A 1
C49B C 0.8150(3) -0.4368(7) 0.7589(6) 0.049(3) Uani 0.60 1 d P A 2
H49D H 0.8093 -0.5047 0.7575 0.074 Uiso 0.60 1 calc PR A 2
H49E H 0.8021 -0.4025 0.7856 0.074 Uiso 0.60 1 calc PR A 2
H49F H 0.8393 -0.4285 0.7802 0.074 Uiso 0.60 1 calc PR A 2
C50B C 0.8199(5) -0.4491(9) 0.6392(9) 0.075(5) Uani 0.60 1 d P A 2
H50D H 0.8370 -0.4108 0.6257 0.112 Uiso 0.60 1 calc PR A 2
H50E H 0.8020 -0.4668 0.5985 0.112 Uiso 0.60 1 calc PR A 2
H50F H 0.8305 -0.5069 0.6625 0.112 Uiso 0.60 1 calc PR A 2
C51B C 0.7650(4) -0.4127(9) 0.6588(8) 0.074(4) Uani 0.60 1 d P A 2
H51D H 0.7602 -0.4812 0.6583 0.111 Uiso 0.60 1 calc PR A 2
H51E H 0.7560 -0.3866 0.6129 0.111 Uiso 0.60 1 calc PR A 2
H51F H 0.7543 -0.3806 0.6904 0.111 Uiso 0.60 1 calc PR A 2
O1S O 0.9830(2) 0.5162(7) 0.6877(5) 0.170(4) Uani 1 1 d . B 2
O2S O 0.9201(3) 0.5510(8) 0.7400(6) 0.202(5) Uiso 1 1 d . B 2
C1S C 0.9534(3) 0.5545(8) 0.6454(4) 0.100(4) Uani 1 1 d . B 2
H1S1 H 0.9447 0.5083 0.6081 0.120 Uiso 1 1 calc R B 2
H1S2 H 0.9599 0.6126 0.6243 0.120 Uiso 1 1 calc R B 2
C2S C 0.9223(3) 0.5826(7) 0.6764(5) 0.108(4) Uani 1 1 d . B 2
H2S1 H 0.9215 0.6530 0.6774 0.130 Uiso 1 1 calc R B 2
H2S2 H 0.9013 0.5614 0.6428 0.130 Uiso 1 1 calc R B 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
O2 Zn1 O1 122.06(14) . . ?
O2 Zn1 N2 114.81(15) . . ?
O1 Zn1 N2 123.13(15) . . ?
O2 Zn1 O3 103.58(14) . . ?
O1 Zn1 O3 76.07(13) . . ?
N2 Zn1 O3 90.72(15) . . ?
O2 Zn1 N1 91.68(15) . . ?
O1 Zn1 N1 88.81(14) . . ?
N2 Zn1 N1 90.39(16) . . ?
O3 Zn1 N1 162.59(14) . . ?
O4 Zn2 O3 123.02(15) . . ?
O4 Zn2 O1 89.05(14) . . ?
O3 Zn2 O1 77.22(13) . . ?
O4 Zn2 N4 135.46(17) . . ?
O3 Zn2 N4 100.82(17) . . ?
O1 Zn2 N4 93.72(17) . . ?
O4 Zn2 N3 92.15(16) . . ?
O3 Zn2 N3 92.70(15) . . ?
O1 Zn2 N3 168.63(15) . . ?
N4 Zn2 N3 93.34(19) . . ?
C1 O1 Zn1 131.7(3) . . ?
C1 O1 Zn2 124.2(3) . . ?
Zn1 O1 Zn2 103.37(14) . . ?
C22 O2 Zn1 129.6(3) . . ?
C30 O3 Zn2 126.6(3) . . ?
C30 O3 Zn1 128.8(3) . . ?
Zn2 O3 Zn1 103.29(14) . . ?
C58 O4 Zn2 126.2(3) . . ?
C23 N1 C8 111.3(4) . . ?
C23 N1 C7 108.4(4) . . ?
C8 N1 C7 109.8(4) . . ?
C23 N1 Zn1 114.9(3) . . ?
C8 N1 Zn1 102.9(3) . . ?
C7 N1 Zn1 109.3(3) . . ?
C29 N2 C25 118.2(5) . . ?
C29 N2 Zn1 122.1(4) . . ?
C25 N2 Zn1 119.7(3) . . ?
C36 N3 C44 109.3(4) . . ?
C36 N3 C37 108.9(4) . . ?
C44 N3 C37 108.2(4) . . ?
C36 N3 Zn2 107.5(3) . . ?
C44 N3 Zn2 107.1(3) . . ?
C37 N3 Zn2 115.7(4) . . ?
C43 N4 C39 118.0(6) . . ?
C43 N4 Zn2 114.6(4) . . ?
C39 N4 Zn2 125.7(4) . . ?
O1 C1 C6 122.5(4) . . ?
O1 C1 C2 119.0(5) . . ?
C6 C1 C2 118.4(5) . . ?
C3 C2 C1 121.2(5) . . ?
C4 C3 C2 119.9(5) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C5 C6 121.1(5) . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 C7 121.6(5) . . ?
C5 C6 C7 118.8(5) . . ?
N1 C7 C6 116.6(4) . . ?
N1 C8 C9 113.4(4) . . ?
C10 C9 C22 121.2(5) . . ?
C10 C9 C8 117.5(5) . . ?
C22 C9 C8 121.2(4) . . ?
C9 C10 C11 121.9(5) . . ?
C16 C11 C10 115.8(5) . . ?
C16 C11 C12 124.6(5) . . ?
C10 C11 C12 119.6(5) . . ?
C14 C12 C15 111.4(6) . . ?
C14 C12 C11 109.4(5) . . ?
C15 C12 C11 111.7(5) . . ?
C14 C12 C13 108.2(6) . . ?
C15 C12 C13 105.1(6) . . ?
C11 C12 C13 110.9(5) . . ?
C17 C16 C11 125.1(5) . . ?
C16 C17 C22 118.5(5) . . ?
C16 C17 C18 121.2(5) . . ?
C22 C17 C18 120.3(5) . . ?
C20 C18 C17 109.0(4) . . ?
C20 C18 C19 105.9(4) . . ?
C17 C18 C19 113.7(4) . . ?
C20 C18 C21 111.2(4) . . ?
C17 C18 C21 110.7(4) . . ?
C19 C18 C21 106.2(4) . . ?
O2 C22 C9 121.0(4) . . ?
O2 C22 C17 121.7(5) . . ?
C9 C22 C17 117.3(4) . . ?
N1 C23 C24 114.9(4) . . ?
C25 C24 C23 113.6(4) . . ?
N2 C25 C26 121.6(5) . . ?
N2 C25 C24 118.1(5) . . ?
C26 C25 C24 120.3(5) . . ?
C27 C26 C25 120.0(6) . . ?
C26 C27 C28 118.4(6) . . ?
C29 C28 C27 118.8(6) . . ?
N2 C29 C28 123.0(6) . . ?
O3 C30 C31 120.2(5) . . ?
O3 C30 C35 121.6(4) . . ?
C31 C30 C35 118.3(5) . . ?
C30 C31 C32 121.7(5) . . ?
C31 C32 C33 120.6(5) . . ?
C32 C33 C34 118.1(5) . . ?
C35 C34 C33 121.3(5) . . ?
C34 C35 C30 120.1(5) . . ?
C34 C35 C36 118.8(5) . . ?
C30 C35 C36 120.9(4) . . ?
N3 C36 C35 114.3(4) . . ?
N3 C37 C38 112.7(5) . . ?
C39 C38 C37 113.9(5) . . ?
N4 C39 C40 122.0(6) . . ?
N4 C39 C38 118.1(6) . . ?
C40 C39 C38 119.8(6) . . ?
C41 C40 C39 120.0(7) . . ?
C40 C41 C42 119.3(7) . . ?
C41 C42 C43 118.6(7) . . ?
N4 C43 C42 122.0(7) . . ?
C45 C44 N3 114.1(4) . . ?
C46 C45 C58 121.9(5) . . ?
C46 C45 C44 119.6(5) . . ?
C58 C45 C44 118.3(5) . . ?
C45 C46 C47 120.7(6) . . ?
C52 C47 C46 118.4(5) . . ?
C52 C47 C48 120.1(6) . . ?
C46 C47 C48 121.5(6) . . ?
C50A C48 C50B 135.9(10) . . ?
C50A C48 C47 110.1(8) . . ?
C50B C48 C47 113.5(7) . . ?
C50A C48 C49B 55.0(11) . . ?
C50B C48 C49B 113.2(10) . . ?
C47 C48 C49B 109.8(6) . . ?
C50A C48 C49A 112.2(14) . . ?
C50B C48 C49A 48.7(10) . . ?
C47 C48 C49A 106.5(7) . . ?
C49B C48 C49A 143.7(8) . . ?
C50A C48 C51A 117.1(14) . . ?
C50B C48 C51A 52.1(11) . . ?
C47 C48 C51A 109.9(8) . . ?
C49B C48 C51A 66.7(11) . . ?
C49A C48 C51A 100.3(13) . . ?
C50A C48 C51B 49.4(11) . . ?
C50B C48 C51B 106.5(10) . . ?
C47 C48 C51B 111.5(7) . . ?
C49B C48 C51B 101.7(8) . . ?
C49A C48 C51B 64.7(11) . . ?
C51A C48 C51B 138.5(9) . . ?
C47 C52 C53 122.9(6) . . ?
C52 C53 C58 118.0(5) . . ?
C52 C53 C54 120.7(5) . . ?
C58 C53 C54 121.3(5) . . ?
C53 C54 C56 110.4(5) . . ?
C53 C54 C55 112.7(5) . . ?
C56 C54 C55 107.5(5) . . ?
C53 C54 C57 109.7(5) . . ?
C56 C54 C57 109.2(5) . . ?
C55 C54 C57 107.1(5) . . ?
O4 C58 C45 121.1(5) . . ?
O4 C58 C53 120.9(5) . . ?
C45 C58 C53 118.0(5) . . ?
O1S C1S C2S 119.9(8) . . ?
O2S C2S C1S 122.7(9) . . ?
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 O2 1.942(3) . ?
Zn1 O1 2.019(3) . ?
Zn1 N2 2.076(4) . ?
Zn1 O3 2.118(3) . ?
Zn1 N1 2.187(4) . ?
Zn2 O4 1.940(3) . ?
Zn2 O3 1.994(3) . ?
Zn2 O1 2.091(3) . ?
Zn2 N4 2.133(5) . ?
Zn2 N3 2.164(5) . ?
O1 C1 1.349(6) . ?
O2 C22 1.329(6) . ?
O3 C30 1.341(5) . ?
O4 C58 1.314(6) . ?
N1 C23 1.492(6) . ?
N1 C8 1.493(6) . ?
N1 C7 1.493(6) . ?
N2 C29 1.343(7) . ?
N2 C25 1.351(6) . ?
N3 C36 1.485(6) . ?
N3 C44 1.502(6) . ?
N3 C37 1.508(7) . ?
N4 C43 1.345(8) . ?
N4 C39 1.347(7) . ?
C1 C6 1.393(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.384(7) . ?
C3 C4 1.367(8) . ?
C4 C5 1.379(7) . ?
C5 C6 1.399(7) . ?
C6 C7 1.506(7) . ?
C8 C9 1.511(7) . ?
C9 C10 1.385(7) . ?
C9 C22 1.420(7) . ?
C10 C11 1.396(7) . ?
C11 C16 1.392(8) . ?
C11 C12 1.545(7) . ?
C12 C14 1.498(9) . ?
C12 C15 1.519(8) . ?
C12 C13 1.556(9) . ?
C16 C17 1.377(7) . ?
C17 C22 1.425(7) . ?
C17 C18 1.523(7) . ?
C18 C20 1.518(7) . ?
C18 C19 1.534(7) . ?
C18 C21 1.541(8) . ?
C23 C24 1.536(7) . ?
C24 C25 1.496(7) . ?
C25 C26 1.382(7) . ?
C26 C27 1.379(8) . ?
C27 C28 1.392(8) . ?
C28 C29 1.378(8) . ?
C30 C31 1.377(7) . ?
C30 C35 1.408(7) . ?
C31 C32 1.381(7) . ?
C32 C33 1.389(8) . ?
C33 C34 1.398(7) . ?
C34 C35 1.377(7) . ?
C35 C36 1.511(7) . ?
C37 C38 1.525(8) . ?
C38 C39 1.499(9) . ?
C39 C40 1.377(8) . ?
C40 C41 1.355(10) . ?
C41 C42 1.376(11) . ?
C42 C43 1.395(9) . ?
C44 C45 1.493(8) . ?
C45 C46 1.375(8) . ?
C45 C58 1.413(7) . ?
C46 C47 1.394(9) . ?
C47 C52 1.388(8) . ?
C47 C48 1.560(8) . ?
C48 C50A 1.390(19) . ?
C48 C50B 1.411(13) . ?
C48 C49B 1.586(12) . ?
C48 C49A 1.59(2) . ?
C48 C51A 1.623(19) . ?
C48 C51B 1.631(15) . ?
C52 C53 1.404(7) . ?
C53 C58 1.434(8) . ?
C53 C54 1.522(8) . ?
C54 C56 1.534(8) . ?
C54 C55 1.538(8) . ?
C54 C57 1.539(7) . ?
O1S C1S 1.391(11) . ?
O2S C2S 1.395(13) . ?
C1S C2S 1.616(12) . ?
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
O2 Zn1 O1 C1 93.6(4) . . . . ?
N2 Zn1 O1 C1 -87.4(4) . . . . ?
O3 Zn1 O1 C1 -169.0(4) . . . . ?
N1 Zn1 O1 C1 2.3(4) . . . . ?
O2 Zn1 O1 Zn2 -95.83(18) . . . . ?
N2 Zn1 O1 Zn2 83.2(2) . . . . ?
O3 Zn1 O1 Zn2 1.64(14) . . . . ?
N1 Zn1 O1 Zn2 172.92(17) . . . . ?
O4 Zn2 O1 C1 45.6(4) . . . . ?
O3 Zn2 O1 C1 169.8(4) . . . . ?
N4 Zn2 O1 C1 -89.9(4) . . . . ?
N3 Zn2 O1 C1 141.8(7) . . . . ?
O4 Zn2 O1 Zn1 -125.97(16) . . . . ?
O3 Zn2 O1 Zn1 -1.74(15) . . . . ?
N4 Zn2 O1 Zn1 98.52(18) . . . . ?
N3 Zn2 O1 Zn1 -29.8(8) . . . . ?
O1 Zn1 O2 C22 -90.2(4) . . . . ?
N2 Zn1 O2 C22 90.6(4) . . . . ?
O3 Zn1 O2 C22 -172.1(4) . . . . ?
N1 Zn1 O2 C22 -0.6(4) . . . . ?
O4 Zn2 O3 C30 -110.1(4) . . . . ?
O1 Zn2 O3 C30 169.6(4) . . . . ?
N4 Zn2 O3 C30 78.2(4) . . . . ?
N3 Zn2 O3 C30 -15.8(4) . . . . ?
O4 Zn2 O3 Zn1 82.01(19) . . . . ?
O1 Zn2 O3 Zn1 1.65(14) . . . . ?
N4 Zn2 O3 Zn1 -89.7(2) . . . . ?
N3 Zn2 O3 Zn1 176.33(17) . . . . ?
O2 Zn1 O3 C30 -49.1(4) . . . . ?
O1 Zn1 O3 C30 -169.2(4) . . . . ?
N2 Zn1 O3 C30 66.7(4) . . . . ?
N1 Zn1 O3 C30 160.3(5) . . . . ?
O2 Zn1 O3 Zn2 118.46(16) . . . . ?
O1 Zn1 O3 Zn2 -1.72(15) . . . . ?
N2 Zn1 O3 Zn2 -125.77(17) . . . . ?
N1 Zn1 O3 Zn2 -32.2(6) . . . . ?
O3 Zn2 O4 C58 68.2(4) . . . . ?
O1 Zn2 O4 C58 142.3(4) . . . . ?
N4 Zn2 O4 C58 -123.4(4) . . . . ?
N3 Zn2 O4 C58 -26.4(4) . . . . ?
O2 Zn1 N1 C23 78.7(3) . . . . ?
O1 Zn1 N1 C23 -159.3(3) . . . . ?
N2 Zn1 N1 C23 -36.2(3) . . . . ?
O3 Zn1 N1 C23 -129.8(5) . . . . ?
O2 Zn1 N1 C8 -42.5(3) . . . . ?
O1 Zn1 N1 C8 79.5(3) . . . . ?
N2 Zn1 N1 C8 -157.4(3) . . . . ?
O3 Zn1 N1 C8 108.9(5) . . . . ?
O2 Zn1 N1 C7 -159.2(3) . . . . ?
O1 Zn1 N1 C7 -37.1(3) . . . . ?
N2 Zn1 N1 C7 86.0(3) . . . . ?
O3 Zn1 N1 C7 -7.7(7) . . . . ?
O2 Zn1 N2 C29 130.6(4) . . . . ?
O1 Zn1 N2 C29 -48.6(4) . . . . ?
O3 Zn1 N2 C29 25.2(4) . . . . ?
N1 Zn1 N2 C29 -137.4(4) . . . . ?
O2 Zn1 N2 C25 -53.3(4) . . . . ?
O1 Zn1 N2 C25 127.6(3) . . . . ?
O3 Zn1 N2 C25 -158.6(4) . . . . ?
N1 Zn1 N2 C25 38.8(4) . . . . ?
O4 Zn2 N3 C36 94.0(3) . . . . ?
O3 Zn2 N3 C36 -29.2(3) . . . . ?
O1 Zn2 N3 C36 -1.9(10) . . . . ?
N4 Zn2 N3 C36 -130.2(3) . . . . ?
O4 Zn2 N3 C44 -23.4(3) . . . . ?
O3 Zn2 N3 C44 -146.6(3) . . . . ?
O1 Zn2 N3 C44 -119.3(7) . . . . ?
N4 Zn2 N3 C44 112.4(3) . . . . ?
O4 Zn2 N3 C37 -144.1(4) . . . . ?
O3 Zn2 N3 C37 92.7(4) . . . . ?
O1 Zn2 N3 C37 120.0(8) . . . . ?
N4 Zn2 N3 C37 -8.3(4) . . . . ?
O4 Zn2 N4 C43 -106.3(5) . . . . ?
O3 Zn2 N4 C43 63.8(5) . . . . ?
O1 Zn2 N4 C43 -13.9(5) . . . . ?
N3 Zn2 N4 C43 157.2(5) . . . . ?
O4 Zn2 N4 C39 88.7(5) . . . . ?
O3 Zn2 N4 C39 -101.2(5) . . . . ?
O1 Zn2 N4 C39 -178.9(5) . . . . ?
N3 Zn2 N4 C39 -7.8(5) . . . . ?
Zn1 O1 C1 C6 13.9(7) . . . . ?
Zn2 O1 C1 C6 -155.0(4) . . . . ?
Zn1 O1 C1 C2 -164.1(3) . . . . ?
Zn2 O1 C1 C2 27.0(6) . . . . ?
O1 C1 C2 C3 -178.7(4) . . . . ?
C6 C1 C2 C3 3.2(7) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
O1 C1 C6 C5 179.9(4) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
O1 C1 C6 C7 6.2(7) . . . . ?
C2 C1 C6 C7 -175.8(5) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C4 C5 C6 C7 173.9(5) . . . . ?
C23 N1 C7 C6 -169.2(4) . . . . ?
C8 N1 C7 C6 -47.3(6) . . . . ?
Zn1 N1 C7 C6 64.9(5) . . . . ?
C1 C6 C7 N1 -51.4(7) . . . . ?
C5 C6 C7 N1 134.9(5) . . . . ?
C23 N1 C8 C9 -51.9(6) . . . . ?
C7 N1 C8 C9 -172.0(4) . . . . ?
Zn1 N1 C8 C9 71.7(4) . . . . ?
N1 C8 C9 C10 128.4(5) . . . . ?
N1 C8 C9 C22 -54.6(7) . . . . ?
C22 C9 C10 C11 1.7(8) . . . . ?
C8 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C16 1.9(8) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C16 C11 C12 C14 108.9(7) . . . . ?
C10 C11 C12 C14 -71.1(8) . . . . ?
C16 C11 C12 C15 -14.9(9) . . . . ?
C10 C11 C12 C15 165.1(6) . . . . ?
C16 C11 C12 C13 -131.8(6) . . . . ?
C10 C11 C12 C13 48.1(8) . . . . ?
C10 C11 C16 C17 -1.4(9) . . . . ?
C12 C11 C16 C17 178.5(6) . . . . ?
C11 C16 C17 C22 -2.7(8) . . . . ?
C11 C16 C17 C18 176.5(5) . . . . ?
C16 C17 C18 C20 -118.3(5) . . . . ?
C22 C17 C18 C20 60.9(6) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C22 C17 C18 C19 178.8(5) . . . . ?
C16 C17 C18 C21 119.1(6) . . . . ?
C22 C17 C18 C21 -61.8(6) . . . . ?
Zn1 O2 C22 C9 24.2(7) . . . . ?
Zn1 O2 C22 C17 -154.9(4) . . . . ?
C10 C9 C22 O2 175.2(5) . . . . ?
C8 C9 C22 O2 -1.8(8) . . . . ?
C10 C9 C22 C17 -5.7(8) . . . . ?
C8 C9 C22 C17 177.3(5) . . . . ?
C16 C17 C22 O2 -174.8(5) . . . . ?
C18 C17 C22 O2 6.0(7) . . . . ?
C16 C17 C22 C9 6.1(7) . . . . ?
C18 C17 C22 C9 -173.1(5) . . . . ?
C8 N1 C23 C24 111.1(5) . . . . ?
C7 N1 C23 C24 -128.0(5) . . . . ?
Zn1 N1 C23 C24 -5.4(5) . . . . ?
N1 C23 C24 C25 64.8(6) . . . . ?
C29 N2 C25 C26 -0.1(7) . . . . ?
Zn1 N2 C25 C26 -176.4(4) . . . . ?
C29 N2 C25 C24 -179.8(4) . . . . ?
Zn1 N2 C25 C24 3.9(6) . . . . ?
C23 C24 C25 N2 -66.6(6) . . . . ?
C23 C24 C25 C26 113.7(5) . . . . ?
N2 C25 C26 C27 -0.9(8) . . . . ?
C24 C25 C26 C27 178.8(5) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
C26 C27 C28 C29 2.1(9) . . . . ?
C25 N2 C29 C28 2.2(8) . . . . ?
Zn1 N2 C29 C28 178.4(4) . . . . ?
C27 C28 C29 N2 -3.3(9) . . . . ?
Zn2 O3 C30 C31 -150.6(4) . . . . ?
Zn1 O3 C30 C31 14.3(7) . . . . ?
Zn2 O3 C30 C35 31.0(7) . . . . ?
Zn1 O3 C30 C35 -164.2(4) . . . . ?
O3 C30 C31 C32 -178.0(5) . . . . ?
C35 C30 C31 C32 0.5(8) . . . . ?
C30 C31 C32 C33 -1.2(9) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C30 -0.9(9) . . . . ?
C33 C34 C35 C36 173.9(5) . . . . ?
O3 C30 C35 C34 179.0(5) . . . . ?
C31 C30 C35 C34 0.5(8) . . . . ?
O3 C30 C35 C36 4.4(8) . . . . ?
C31 C30 C35 C36 -174.1(5) . . . . ?
C44 N3 C36 C35 -178.8(4) . . . . ?
C37 N3 C36 C35 -60.8(6) . . . . ?
Zn2 N3 C36 C35 65.3(5) . . . . ?
C34 C35 C36 N3 125.6(5) . . . . ?
C30 C35 C36 N3 -59.7(7) . . . . ?
C36 N3 C37 C38 167.8(5) . . . . ?
C44 N3 C37 C38 -73.5(6) . . . . ?
Zn2 N3 C37 C38 46.6(6) . . . . ?
N3 C37 C38 C39 -79.2(7) . . . . ?
C43 N4 C39 C40 -1.4(9) . . . . ?
Zn2 N4 C39 C40 163.1(5) . . . . ?
C43 N4 C39 C38 179.9(5) . . . . ?
Zn2 N4 C39 C38 -15.6(7) . . . . ?
C37 C38 C39 N4 61.0(7) . . . . ?
C37 C38 C39 C40 -117.8(6) . . . . ?
N4 C39 C40 C41 0.0(10) . . . . ?
C38 C39 C40 C41 178.7(6) . . . . ?
C39 C40 C41 C42 0.1(11) . . . . ?
C40 C41 C42 C43 1.3(12) . . . . ?
C39 N4 C43 C42 2.8(10) . . . . ?
Zn2 N4 C43 C42 -163.4(6) . . . . ?
C41 C42 C43 N4 -2.8(12) . . . . ?
C36 N3 C44 C45 -51.8(6) . . . . ?
C37 N3 C44 C45 -170.3(5) . . . . ?
Zn2 N3 C44 C45 64.4(5) . . . . ?
N3 C44 C45 C46 123.4(5) . . . . ?
N3 C44 C45 C58 -61.5(6) . . . . ?
C58 C45 C46 C47 -1.1(8) . . . . ?
C44 C45 C46 C47 173.7(5) . . . . ?
C45 C46 C47 C52 2.0(8) . . . . ?
C45 C46 C47 C48 -179.6(5) . . . . ?
C52 C47 C48 C50A -67.4(14) . . . . ?
C46 C47 C48 C50A 114.2(14) . . . . ?
C52 C47 C48 C50B 106.1(12) . . . . ?
C46 C47 C48 C50B -72.4(12) . . . . ?
C52 C47 C48 C49B -126.2(8) . . . . ?
C46 C47 C48 C49B 55.4(9) . . . . ?
C52 C47 C48 C49A 54.5(12) . . . . ?
C46 C47 C48 C49A -124.0(11) . . . . ?
C52 C47 C48 C51A 162.3(13) . . . . ?
C46 C47 C48 C51A -16.2(14) . . . . ?
C52 C47 C48 C51B -14.3(10) . . . . ?
C46 C47 C48 C51B 167.3(8) . . . . ?
C46 C47 C52 C53 -0.9(8) . . . . ?
C48 C47 C52 C53 -179.4(5) . . . . ?
C47 C52 C53 C58 -0.9(8) . . . . ?
C47 C52 C53 C54 179.4(5) . . . . ?
C52 C53 C54 C56 121.0(5) . . . . ?
C58 C53 C54 C56 -58.8(6) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C58 C53 C54 C55 -179.0(5) . . . . ?
C52 C53 C54 C57 -118.6(5) . . . . ?
C58 C53 C54 C57 61.7(6) . . . . ?
Zn2 O4 C58 C45 41.4(6) . . . . ?
Zn2 O4 C58 C53 -140.6(4) . . . . ?
C46 C45 C58 O4 177.3(5) . . . . ?
C44 C45 C58 O4 2.4(7) . . . . ?
C46 C45 C58 C53 -0.7(7) . . . . ?
C44 C45 C58 C53 -175.7(4) . . . . ?
C52 C53 C58 O4 -176.4(4) . . . . ?
C54 C53 C58 O4 3.4(7) . . . . ?
C52 C53 C58 C45 1.7(7) . . . . ?
C54 C53 C58 C45 -178.6(5) . . . . ?
O1S C1S C2S O2S -15.0(18) . . . . ?
