#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005280.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_7005280
loop_
_publ_author_name
'Wiznycia, Alexander V.'
'Desper, John'
'Levy, Christopher J.'
_publ_section_title
;
 Iron(II) and zinc(II) monohelical binaphthyl-salen complexes with
 overlapping benz[a]anthryl sidearms.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1520
_journal_page_last               1527
_journal_paper_doi               10.1039/B700001D
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C58 H34 N2 O2 Zn)2 (C1 H2 Cl2)2 (C4 H10 O)
;
_chemical_formula_sum            'C122 H82 Cl4 N4 O5 Zn2'
_chemical_formula_weight         1956.46
_chemical_name_common
;(2,2-bis(benzanthracenol imine)binaphthyl Zn(ii))2 (CH2CL2)2
(Et2O)
;
_chemical_name_systematic
;
[2,2-bis(benzanthracenol imine)binaphthyl Zn(II)]2 (CH2CL2)2 (Et2O)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5693(17)
_cell_length_b                   32.926(4)
_cell_length_c                   12.6967(17)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.20
_cell_volume                     4572.8(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29596
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         15636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.821
_reflns_number_gt                15042
_reflns_number_total             15636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700001D.txt
_cod_data_source_block           al0401
_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_original_cell_volume        4572.9(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7005280
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12718(6) 0.14790(2) 0.18628(5) 0.02186(15) Uani 1 1 d . . .
Zn2 Zn 0.02262(6) 0.39734(2) 0.00066(6) 0.02285(16) Uani 1 1 d . . .
C1S C 0.2377(6) 0.25082(19) 0.4408(6) 0.0288(13) Uani 1 1 d . . .
H1A H 0.2959 0.2703 0.5011 0.035 Uiso 1 1 calc R . .
H1B H 0.1717 0.2666 0.3743 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.31444(17) 0.22113(5) 0.38237(16) 0.0380(4) Uani 1 1 d . . .
Cl2 Cl 0.1753(2) 0.21988(6) 0.50912(19) 0.0534(5) Uani 1 1 d . . .
C2S C 0.2508(8) 0.2790(2) 0.1095(7) 0.0387(17) Uani 1 1 d . . .
H2A H 0.3123 0.2626 0.1779 0.046 Uiso 1 1 calc R . .
H2B H 0.1931 0.2600 0.0471 0.046 Uiso 1 1 calc R . .
Cl3 Cl 0.1699(2) 0.30932(6) 0.16119(19) 0.0482(5) Uani 1 1 d . . .
Cl4 Cl 0.3237(2) 0.30723(7) 0.0494(2) 0.0586(6) Uani 1 1 d . . .
O1S O -0.1708(5) 0.52509(16) 0.0205(5) 0.0440(13) Uani 1 1 d . . .
C3S C -0.1146(8) 0.5163(4) 0.1371(8) 0.067(3) Uani 1 1 d . . .
H3A H -0.1758 0.5097 0.1622 0.080 Uiso 1 1 calc R . .
H3B H -0.0668 0.5401 0.1846 0.080 Uiso 1 1 calc R . .
C4S C -0.0316(7) 0.4809(2) 0.1613(6) 0.0374(16) Uani 1 1 d . . .
H4A H 0.0094 0.4743 0.2478 0.056 Uiso 1 1 calc R . .
H4B H 0.0298 0.4878 0.1379 0.056 Uiso 1 1 calc R . .
H4C H -0.0793 0.4575 0.1143 0.056 Uiso 1 1 calc R . .
C5S C -0.2475(8) 0.5603(2) -0.0135(8) 0.048(2) Uani 1 1 d . . .
H5A H -0.3142 0.5557 0.0053 0.057 Uiso 1 1 calc R . .
H5B H -0.1989 0.5838 0.0349 0.057 Uiso 1 1 calc R . .
C6S C -0.2993(7) 0.5696(2) -0.1391(8) 0.0463(19) Uani 1 1 d . . .
H6A H -0.3513 0.5937 -0.1584 0.069 Uiso 1 1 calc R . .
H6B H -0.3485 0.5466 -0.1874 0.069 Uiso 1 1 calc R . .
H6C H -0.2336 0.5749 -0.1578 0.069 Uiso 1 1 calc R . .
C101 C 0.2670(6) 0.10000(16) 0.5330(5) 0.0212(12) Uani 1 1 d . . .
C102 C 0.1784(5) 0.11551(18) 0.4165(5) 0.0222(12) Uani 1 1 d . . .
O102 O 0.2057(4) 0.11697(13) 0.3309(4) 0.0242(9) Uani 1 1 d . . .
C103 C 0.0625(5) 0.12948(18) 0.3992(5) 0.0220(12) Uani 1 1 d . . .
C104 C 0.0305(6) 0.12221(18) 0.4902(6) 0.0247(13) Uani 1 1 d . . .
H104 H -0.0498 0.1283 0.4747 0.030 Uiso 1 1 calc R . .
C105 C 0.1125(6) 0.10675(18) 0.5981(5) 0.0247(13) Uani 1 1 d . . .
H105 H 0.0901 0.1025 0.6586 0.030 Uiso 1 1 calc R . .
C106 C 0.2323(6) 0.09669(18) 0.6225(5) 0.0234(12) Uani 1 1 d . . .
C107 C 0.3183(6) 0.08338(18) 0.7421(5) 0.0252(13) Uani 1 1 d . . .
H107 H 0.2930 0.0813 0.8012 0.030 Uiso 1 1 calc R . .
C108 C 0.4353(6) 0.07365(19) 0.7732(6) 0.0296(14) Uani 1 1 d . . .
H108 H 0.4907 0.0654 0.8537 0.036 Uiso 1 1 calc R . .
C109 C 0.4762(5) 0.07568(17) 0.6858(5) 0.0240(12) Uani 1 1 d . . .
C110 C 0.5965(6) 0.06565(19) 0.7217(6) 0.0283(14) Uani 1 1 d . . .
H110 H 0.6489 0.0570 0.8025 0.034 Uiso 1 1 calc R . .
C111 C 0.6416(6) 0.06799(17) 0.6418(6) 0.0239(13) Uani 1 1 d . . .
C112 C 0.7677(6) 0.05901(18) 0.6757(6) 0.0301(14) Uani 1 1 d . . .
H112 H 0.8238 0.0518 0.7570 0.036 Uiso 1 1 calc R . .
C113 C 0.8062(6) 0.0606(2) 0.5949(7) 0.0358(16) Uani 1 1 d . . .
H113 H 0.8889 0.0544 0.6191 0.043 Uiso 1 1 calc R . .
C114 C 0.7247(6) 0.0716(2) 0.4734(6) 0.0335(15) Uani 1 1 d . . .
H114 H 0.7533 0.0723 0.4168 0.040 Uiso 1 1 calc R . .
C115 C 0.6085(6) 0.0808(2) 0.4371(6) 0.0281(13) Uani 1 1 d . . .
H115 H 0.5559 0.0883 0.3551 0.034 Uiso 1 1 calc R . .
C116 C 0.5616(5) 0.07977(18) 0.5199(5) 0.0236(12) Uani 1 1 d . . .
C117 C 0.4395(5) 0.08995(16) 0.4844(5) 0.0210(12) Uani 1 1 d . . .
H117 H 0.3867 0.0979 0.4030 0.025 Uiso 1 1 calc R . .
C118 C 0.3931(5) 0.08878(17) 0.5640(6) 0.0227(12) Uani 1 1 d . . .
C119 C -0.0218(5) 0.15247(19) 0.2990(5) 0.0216(12) Uani 1 1 d . . .
H119 H -0.1010 0.1556 0.2901 0.026 Uiso 1 1 calc R . .
N119 N -0.0034(4) 0.16987(15) 0.2170(4) 0.0228(10) Uani 1 1 d . . .
C120 C -0.2726(5) 0.19224(17) -0.0842(5) 0.0198(11) Uani 1 1 d . . .
C121 C -0.1892(5) 0.17115(18) 0.0201(6) 0.0226(12) Uani 1 1 d . . .
C122 C -0.0975(5) 0.19166(17) 0.1186(5) 0.0201(11) Uani 1 1 d . . .
C123 C -0.0898(6) 0.23477(19) 0.1148(6) 0.0267(13) Uani 1 1 d . . .
H123 H -0.0286 0.2490 0.1829 0.032 Uiso 1 1 calc R . .
C124 C -0.1682(6) 0.25536(19) 0.0160(6) 0.0281(14) Uani 1 1 d . . .
H124 H -0.1599 0.2840 0.0143 0.034 Uiso 1 1 calc R . .
C125 C -0.2624(5) 0.23584(17) -0.0851(6) 0.0223(12) Uani 1 1 d . . .
C126 C -0.3485(6) 0.25653(19) -0.1913(6) 0.0284(14) Uani 1 1 d . . .
H126 H -0.3432 0.2852 -0.1946 0.034 Uiso 1 1 calc R . .
C127 C -0.4378(6) 0.23677(19) -0.2878(5) 0.0271(14) Uani 1 1 d . . .
H127 H -0.4942 0.2517 -0.3569 0.033 Uiso 1 1 calc R . .
C128 C -0.4475(5) 0.1944(2) -0.2865(5) 0.0278(14) Uani 1 1 d . . .
H128 H -0.5098 0.1807 -0.3550 0.033 Uiso 1 1 calc R . .
C129 C -0.3674(5) 0.17282(18) -0.1867(5) 0.0237(12) Uani 1 1 d . . .
H129 H -0.3757 0.1441 -0.1862 0.028 Uiso 1 1 calc R . .
C201 C 0.3089(6) 0.19273(17) 0.0079(6) 0.0230(12) Uani 1 1 d . . .
C202 C 0.2112(5) 0.17489(17) 0.0237(5) 0.0206(12) Uani 1 1 d . . .
O202 O 0.2290(4) 0.17171(13) 0.1323(4) 0.0267(9) Uani 1 1 d . . .
C203 C 0.0987(6) 0.16342(19) -0.0817(6) 0.0268(13) Uani 1 1 d . . .
C204 C 0.0789(6) 0.1724(2) -0.1961(5) 0.0287(14) Uani 1 1 d . . .
H204 H 0.0039 0.1645 -0.2644 0.034 Uiso 1 1 calc R . .
C205 C 0.1651(6) 0.1925(2) -0.2140(5) 0.0317(15) Uani 1 1 d . . .
H205 H 0.1480 0.1996 -0.2933 0.038 Uiso 1 1 calc R . .
C206 C 0.2798(6) 0.20248(19) -0.1122(6) 0.0275(13) Uani 1 1 d . . .
C207 C 0.3696(6) 0.2231(2) -0.1334(6) 0.0298(14) Uani 1 1 d . . .
H207 H 0.3496 0.2300 -0.2138 0.036 Uiso 1 1 calc R . .
C208 C 0.4796(6) 0.23247(19) -0.0421(6) 0.0268(13) Uani 1 1 d . . .
H208 H 0.5353 0.2471 -0.0580 0.032 Uiso 1 1 calc R . .
C209 C 0.5157(6) 0.22076(18) 0.0805(5) 0.0243(12) Uani 1 1 d . . .
C210 C 0.6364(5) 0.22710(18) 0.1709(6) 0.0255(13) Uani 1 1 d . . .
H210 H 0.6912 0.2400 0.1503 0.031 Uiso 1 1 calc R . .
C211 C 0.6791(6) 0.21514(17) 0.2902(6) 0.0243(12) Uani 1 1 d . . .
C212 C 0.8008(6) 0.22096(18) 0.3856(6) 0.0272(13) Uani 1 1 d . . .
H212 H 0.8581 0.2339 0.3682 0.033 Uiso 1 1 calc R . .
C213 C 0.8374(5) 0.20889(18) 0.4985(6) 0.0269(13) Uani 1 1 d . . .
H213 H 0.9192 0.2135 0.5603 0.032 Uiso 1 1 calc R . .
C214 C 0.7528(6) 0.18891(18) 0.5266(6) 0.0282(14) Uani 1 1 d . . .
H214 H 0.7793 0.1801 0.6071 0.034 Uiso 1 1 calc R . .
C215 C 0.6364(5) 0.18252(18) 0.4400(5) 0.0251(13) Uani 1 1 d . . .
H215 H 0.5814 0.1696 0.4603 0.030 Uiso 1 1 calc R . .
C216 C 0.5944(6) 0.19492(18) 0.3180(6) 0.0255(13) Uani 1 1 d . . .
C217 C 0.4739(5) 0.18855(17) 0.2267(5) 0.0214(12) Uani 1 1 d . . .
H217 H 0.4191 0.1754 0.2470 0.026 Uiso 1 1 calc R . .
C218 C 0.4307(5) 0.20056(16) 0.1076(5) 0.0206(12) Uani 1 1 d . . .
C219 C 0.0047(5) 0.13990(17) -0.0751(5) 0.0211(12) Uani 1 1 d . . .
H219 H -0.0656 0.1336 -0.1501 0.025 Uiso 1 1 calc R . .
N219 N 0.0052(4) 0.12676(15) 0.0185(4) 0.0215(10) Uani 1 1 d . . .
C220 C -0.2691(5) 0.10262(17) 0.0483(5) 0.0193(12) Uani 1 1 d . . .
C221 C -0.1853(5) 0.12535(17) 0.0251(5) 0.0188(12) Uani 1 1 d . . .
C222 C -0.0941(5) 0.10445(17) 0.0168(5) 0.0188(11) Uani 1 1 d . . .
C223 C -0.0867(5) 0.06167(18) 0.0221(5) 0.0223(12) Uani 1 1 d . . .
H223 H -0.0272 0.0481 0.0095 0.027 Uiso 1 1 calc R . .
C224 C -0.1661(5) 0.03953(19) 0.0455(5) 0.0242(12) Uani 1 1 d . . .
H224 H -0.1600 0.0108 0.0510 0.029 Uiso 1 1 calc R . .
C225 C -0.2565(5) 0.05976(18) 0.0613(5) 0.0236(12) Uani 1 1 d . . .
C226 C -0.3322(6) 0.03791(19) 0.0961(6) 0.0276(13) Uani 1 1 d . . .
H226 H -0.3245 0.0092 0.1054 0.033 Uiso 1 1 calc R . .
C227 C -0.4162(6) 0.05801(19) 0.1161(6) 0.0298(14) Uani 1 1 d . . .
H227 H -0.4655 0.0432 0.1403 0.036 Uiso 1 1 calc R . .
C228 C -0.4296(6) 0.1000(2) 0.1012(6) 0.0297(14) Uani 1 1 d . . .
H228 H -0.4884 0.1135 0.1151 0.036 Uiso 1 1 calc R . .
C229 C -0.3597(6) 0.12224(17) 0.0668(5) 0.0244(12) Uani 1 1 d . . .
H229 H -0.3715 0.1507 0.0553 0.029 Uiso 1 1 calc R . .
C301 C -0.1638(5) 0.35355(17) 0.1742(5) 0.0218(12) Uani 1 1 d . . .
C302 C -0.1456(5) 0.37075(17) 0.0795(5) 0.0204(12) Uani 1 1 d . . .
O302 O -0.0338(4) 0.37534(13) 0.1017(4) 0.0255(9) Uani 1 1 d . . .
C303 C -0.2489(5) 0.38173(17) -0.0329(5) 0.0211(12) Uani 1 1 d . . .
C304 C -0.3668(5) 0.37157(18) -0.0570(5) 0.0232(12) Uani 1 1 d . . .
H304 H -0.4347 0.3776 -0.1341 0.028 Uiso 1 1 calc R . .
C305 C -0.3856(5) 0.35297(18) 0.0293(5) 0.0242(13) Uani 1 1 d . . .
H305 H -0.4661 0.3457 0.0108 0.029 Uiso 1 1 calc R . .
C306 C -0.2873(5) 0.34475(17) 0.1441(5) 0.0217(12) Uani 1 1 d . . .
C307 C -0.3107(6) 0.32761(18) 0.2351(6) 0.0244(13) Uani 1 1 d . . .
H307 H -0.3926 0.3220 0.2155 0.029 Uiso 1 1 calc R . .
C308 C -0.2200(6) 0.31950(17) 0.3463(6) 0.0236(13) Uani 1 1 d . . .
H308 H -0.2391 0.3079 0.4035 0.028 Uiso 1 1 calc R . .
C309 C -0.0950(6) 0.32762(17) 0.3822(6) 0.0242(13) Uani 1 1 d . . .
C310 C -0.0060(6) 0.31916(17) 0.4979(5) 0.0222(13) Uani 1 1 d . . .
H310 H -0.0296 0.3074 0.5515 0.027 Uiso 1 1 calc R . .
C311 C 0.1194(6) 0.32704(17) 0.5417(5) 0.0231(12) Uani 1 1 d . . .
C312 C 0.2131(6) 0.31728(19) 0.6595(6) 0.0297(14) Uani 1 1 d . . .
H312 H 0.1928 0.3053 0.7154 0.036 Uiso 1 1 calc R . .
C313 C 0.3339(6) 0.32502(19) 0.6942(5) 0.0281(13) Uani 1 1 d . . .
H313 H 0.3963 0.3180 0.7734 0.034 Uiso 1 1 calc R . .
C314 C 0.3654(6) 0.34324(18) 0.6129(6) 0.0279(13) Uani 1 1 d . . .
H314 H 0.4488 0.3488 0.6381 0.034 Uiso 1 1 calc R . .
C315 C 0.2765(6) 0.35300(19) 0.4974(6) 0.0261(13) Uani 1 1 d . . .
H315 H 0.2991 0.3647 0.4429 0.031 Uiso 1 1 calc R . .
C316 C 0.1497(6) 0.34561(18) 0.4583(5) 0.0241(12) Uani 1 1 d . . .
C317 C 0.0586(5) 0.35405(18) 0.3388(5) 0.0215(12) Uani 1 1 d . . .
H317 H 0.0816 0.3660 0.2849 0.026 Uiso 1 1 calc R . .
C318 C -0.0647(5) 0.34542(16) 0.2969(5) 0.0199(12) Uani 1 1 d . . .
C319 C -0.2424(5) 0.40497(17) -0.1264(5) 0.0205(11) Uani 1 1 d . . .
H319 H -0.3173 0.4104 -0.1981 0.025 Uiso 1 1 calc R . .
N319 N -0.1434(4) 0.41908(14) -0.1213(4) 0.0203(10) Uani 1 1 d . . .
C320 C -0.1087(5) 0.44381(17) -0.3877(5) 0.0179(11) Uani 1 1 d . . .
C321 C -0.1328(5) 0.42105(17) -0.3060(5) 0.0203(12) Uani 1 1 d . . .
C322 C -0.1450(5) 0.44147(18) -0.2176(5) 0.0209(12) Uani 1 1 d . . .
C323 C -0.1376(5) 0.48417(18) -0.2092(5) 0.0222(12) Uani 1 1 d . . .
H323 H -0.1480 0.4976 -0.1486 0.027 Uiso 1 1 calc R . .
C324 C -0.1159(5) 0.50624(17) -0.2867(5) 0.0205(12) Uani 1 1 d . . .
H324 H -0.1129 0.5350 -0.2807 0.025 Uiso 1 1 calc R . .
C325 C -0.0975(5) 0.48715(18) -0.3766(5) 0.0205(11) Uani 1 1 d . . .
C326 C -0.0666(5) 0.50878(19) -0.4535(5) 0.0251(13) Uani 1 1 d . . .
H326 H -0.0581 0.5375 -0.4459 0.030 Uiso 1 1 calc R . .
C327 C -0.0489(6) 0.48968(19) -0.5379(6) 0.0264(13) Uani 1 1 d . . .
H327 H -0.0276 0.5050 -0.5882 0.032 Uiso 1 1 calc R . .
C328 C -0.0616(6) 0.44733(19) -0.5514(5) 0.0243(13) Uani 1 1 d . . .
H328 H -0.0498 0.4342 -0.6115 0.029 Uiso 1 1 calc R . .
C329 C -0.0913(5) 0.42481(18) -0.4782(5) 0.0240(12) Uani 1 1 d . . .
H329 H -0.1001 0.3962 -0.4885 0.029 Uiso 1 1 calc R . .
C401 C 0.3771(5) 0.44432(18) 0.1576(5) 0.0238(12) Uani 1 1 d . . .
C402 C 0.2602(5) 0.42733(17) 0.0658(5) 0.0218(12) Uani 1 1 d . . .
O402 O 0.1720(4) 0.42607(13) 0.0878(4) 0.0271(9) Uani 1 1 d . . .
C403 C 0.2533(5) 0.41207(17) -0.0432(5) 0.0219(12) Uani 1 1 d . . .
C404 C 0.3491(6) 0.41863(18) -0.0683(6) 0.0256(13) Uani 1 1 d . . .
H404 H 0.3406 0.4098 -0.1432 0.031 Uiso 1 1 calc R . .
C405 C 0.4548(6) 0.43767(19) 0.0143(6) 0.0266(13) Uani 1 1 d . . .
H405 H 0.5171 0.4431 -0.0055 0.032 Uiso 1 1 calc R . .
C406 C 0.4716(6) 0.44931(18) 0.1286(6) 0.0267(13) Uani 1 1 d . . .
C407 C 0.5872(6) 0.4664(2) 0.2150(6) 0.0282(13) Uani 1 1 d . . .
H407 H 0.6483 0.4707 0.1928 0.034 Uiso 1 1 calc R . .
C408 C 0.6099(6) 0.47636(18) 0.3273(6) 0.0279(13) Uani 1 1 d . . .
H408 H 0.6875 0.4873 0.3832 0.033 Uiso 1 1 calc R . .
C409 C 0.5208(6) 0.47096(19) 0.3643(6) 0.0260(13) Uani 1 1 d . . .
C410 C 0.5526(6) 0.47911(18) 0.4845(6) 0.0280(14) Uani 1 1 d . . .
H410 H 0.6312 0.4898 0.5385 0.034 Uiso 1 1 calc R . .
C411 C 0.4699(6) 0.47169(17) 0.5256(5) 0.0238(12) Uani 1 1 d . . .
C412 C 0.5035(6) 0.47767(18) 0.6507(6) 0.0292(14) Uani 1 1 d . . .
H412 H 0.5835 0.4867 0.7073 0.035 Uiso 1 1 calc R . .
C413 C 0.4192(6) 0.4703(2) 0.6881(6) 0.0308(14) Uani 1 1 d . . .
H413 H 0.4421 0.4732 0.7710 0.037 Uiso 1 1 calc R . .
C414 C 0.3013(6) 0.45876(19) 0.6051(6) 0.0303(14) Uani 1 1 d . . .
H414 H 0.2434 0.4551 0.6317 0.036 Uiso 1 1 calc R . .
C415 C 0.2662(6) 0.45257(18) 0.4867(6) 0.0258(13) Uani 1 1 d . . .
H415 H 0.1848 0.4443 0.4324 0.031 Uiso 1 1 calc R . .
C416 C 0.3497(6) 0.45833(17) 0.4429(5) 0.0244(13) Uani 1 1 d . . .
C417 C 0.3195(5) 0.45066(18) 0.3227(5) 0.0231(12) Uani 1 1 d . . .
H417 H 0.2388 0.4418 0.2679 0.028 Uiso 1 1 calc R . .
C418 C 0.4012(5) 0.45528(17) 0.2790(6) 0.0236(12) Uani 1 1 d . . .
C419 C 0.1518(5) 0.38905(17) -0.1321(5) 0.0226(12) Uani 1 1 d . . .
H419 H 0.1525 0.3831 -0.2050 0.027 Uiso 1 1 calc R . .
N419 N 0.0590(5) 0.37539(15) -0.1243(5) 0.0246(11) Uani 1 1 d . . .
C420 C -0.2437(5) 0.35476(17) -0.3951(5) 0.0189(11) Uani 1 1 d . . .
C421 C -0.1368(6) 0.37560(17) -0.3092(5) 0.0209(12) Uani 1 1 d . . .
C422 C -0.0395(5) 0.35372(19) -0.2219(5) 0.0227(12) Uani 1 1 d . . .
C423 C -0.0449(6) 0.31123(18) -0.2154(5) 0.0239(12) Uani 1 1 d . . .
H423 H 0.0229 0.2969 -0.1540 0.029 Uiso 1 1 calc R . .
C424 C -0.1470(6) 0.29017(19) -0.2966(6) 0.0268(13) Uani 1 1 d . . .
H424 H -0.1493 0.2614 -0.2921 0.032 Uiso 1 1 calc R . .
C425 C -0.2492(6) 0.31164(18) -0.3876(5) 0.0242(12) Uani 1 1 d . . .
C426 C -0.3576(5) 0.29069(17) -0.4716(5) 0.0218(12) Uani 1 1 d . . .
H426 H -0.3616 0.2620 -0.4669 0.026 Uiso 1 1 calc R . .
C427 C -0.4550(6) 0.3114(2) -0.5580(6) 0.0314(15) Uani 1 1 d . . .
H427 H -0.5268 0.2972 -0.6133 0.038 Uiso 1 1 calc R . .
C428 C -0.4496(5) 0.35440(18) -0.5659(6) 0.0239(12) Uani 1 1 d . . .
H428 H -0.5180 0.3687 -0.6264 0.029 Uiso 1 1 calc R . .
C429 C -0.3471(5) 0.37520(18) -0.4873(5) 0.0210(12) Uani 1 1 d . . .
H429 H -0.3448 0.4039 -0.4944 0.025 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O202 Zn1 O102 116.78(18) . . ?
O202 Zn1 N119 133.4(2) . . ?
O102 Zn1 N119 95.21(19) . . ?
O202 Zn1 N219 93.31(18) . . ?
O102 Zn1 N219 126.38(19) . . ?
N119 Zn1 N219 93.45(19) . . ?
O302 Zn2 O402 112.96(17) . . ?
O302 Zn2 N419 135.4(2) . . ?
O402 Zn2 N419 95.49(19) . . ?
O302 Zn2 N319 93.72(18) . . ?
O402 Zn2 N319 128.49(19) . . ?
N419 Zn2 N319 94.2(2) . . ?
Cl2 C1S Cl1 110.8(4) . . ?
Cl2 C1S H1A 109.5 . . ?
Cl1 C1S H1A 109.5 . . ?
Cl2 C1S H1B 109.5 . . ?
Cl1 C1S H1B 109.5 . . ?
H1A C1S H1B 108.1 . . ?
Cl4 C2S Cl3 112.8(4) . . ?
Cl4 C2S H2A 109.0 . . ?
Cl3 C2S H2A 109.0 . . ?
Cl4 C2S H2B 109.0 . . ?
Cl3 C2S H2B 109.0 . . ?
H2A C2S H2B 107.8 . . ?
C3S O1S C5S 115.1(7) . . ?
O1S C3S C4S 109.6(7) . . ?
O1S C3S H3A 109.8 . . ?
C4S C3S H3A 109.8 . . ?
O1S C3S H3B 109.8 . . ?
C4S C3S H3B 109.8 . . ?
H3A C3S H3B 108.2 . . ?
C3S C4S H4A 109.5 . . ?
C3S C4S H4B 109.5 . . ?
H4A C4S H4B 109.5 . . ?
C3S C4S H4C 109.5 . . ?
H4A C4S H4C 109.5 . . ?
H4B C4S H4C 109.5 . . ?
C6S C5S O1S 112.2(6) . . ?
C6S C5S H5A 109.2 . . ?
O1S C5S H5A 109.2 . . ?
C6S C5S H5B 109.2 . . ?
O1S C5S H5B 109.2 . . ?
H5A C5S H5B 107.9 . . ?
C5S C6S H6A 109.5 . . ?
C5S C6S H6B 109.5 . . ?
H6A C6S H6B 109.5 . . ?
C5S C6S H6C 109.5 . . ?
H6A C6S H6C 109.5 . . ?
H6B C6S H6C 109.5 . . ?
C106 C101 C102 117.8(5) . . ?
C106 C101 C118 118.9(5) . . ?
C102 C101 C118 123.3(5) . . ?
O102 C102 C101 119.1(5) . . ?
O102 C102 C103 121.9(5) . . ?
C101 C102 C103 119.0(5) . . ?
C102 O102 Zn1 127.4(4) . . ?
C119 C103 C104 115.9(5) . . ?
C119 C103 C102 124.4(5) . . ?
C104 C103 C102 119.6(6) . . ?
C105 C104 C103 120.7(6) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C106 120.7(5) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 121.5(6) . . ?
C101 C106 C107 120.5(5) . . ?
C105 C106 C107 118.0(5) . . ?
C108 C107 C106 121.6(5) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 120.8(6) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C110 C109 C108 118.8(6) . . ?
C110 C109 C118 121.4(6) . . ?
C108 C109 C118 119.8(6) . . ?
C111 C110 C109 121.3(6) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C110 C111 C116 119.1(6) . . ?
C110 C111 C112 123.5(6) . . ?
C116 C111 C112 117.4(6) . . ?
C113 C112 C111 121.4(6) . . ?
C113 C112 H112 119.3 . . ?
C111 C112 H112 119.3 . . ?
C112 C113 C114 120.4(6) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 121.2(6) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C114 C115 C116 121.0(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C117 C116 C111 119.2(5) . . ?
C117 C116 C115 122.3(6) . . ?
C111 C116 C115 118.5(5) . . ?
C118 C117 C116 122.7(5) . . ?
C118 C117 H117 118.7 . . ?
C116 C117 H117 118.7 . . ?
C117 C118 C109 116.5(5) . . ?
C117 C118 C101 125.1(6) . . ?
C109 C118 C101 118.4(5) . . ?
N119 C119 C103 127.3(5) . . ?
N119 C119 H119 116.3 . . ?
C103 C119 H119 116.3 . . ?
C119 N119 C122 121.8(5) . . ?
C119 N119 Zn1 118.8(4) . . ?
C122 N119 Zn1 114.7(4) . . ?
C121 C120 C129 123.0(5) . . ?
C121 C120 C125 118.2(5) . . ?
C129 C120 C125 118.8(5) . . ?
C122 C121 C120 120.8(5) . . ?
C122 C121 C221 116.9(5) . . ?
C120 C121 C221 121.9(6) . . ?
C121 C122 N119 120.6(5) . . ?
C121 C122 C123 119.6(5) . . ?
N119 C122 C123 119.5(5) . . ?
C124 C123 C122 120.4(6) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 121.7(6) . . ?
C123 C124 H124 119.1 . . ?
C125 C124 H124 119.1 . . ?
C124 C125 C126 123.7(5) . . ?
C124 C125 C120 119.2(5) . . ?
C126 C125 C120 117.1(6) . . ?
C127 C126 C125 122.3(6) . . ?
C127 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
C126 C127 C128 120.4(6) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.8 . . ?
C129 C128 C127 120.0(6) . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C129 C120 121.3(5) . . ?
C128 C129 H129 119.3 . . ?
C120 C129 H129 119.3 . . ?
C206 C201 C218 120.0(5) . . ?
C206 C201 C202 116.7(6) . . ?
C218 C201 C202 123.3(5) . . ?
O202 C202 C203 123.2(5) . . ?
O202 C202 C201 117.7(5) . . ?
C203 C202 C201 119.1(5) . . ?
C202 O202 Zn1 129.0(4) . . ?
C204 C203 C202 120.5(5) . . ?
C204 C203 C219 116.5(6) . . ?
C202 C203 C219 122.9(5) . . ?
C203 C204 C205 121.8(6) . . ?
C203 C204 H204 119.1 . . ?
C205 C204 H204 119.1 . . ?
C204 C205 C206 119.2(5) . . ?
C204 C205 H205 120.4 . . ?
C206 C205 H205 120.4 . . ?
C201 C206 C205 122.2(5) . . ?
C201 C206 C207 119.6(6) . . ?
C205 C206 C207 118.2(5) . . ?
C208 C207 C206 121.0(6) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C207 C208 C209 121.2(6) . . ?
C207 C208 H208 119.4 . . ?
C209 C208 H208 119.4 . . ?
C210 C209 C218 120.5(6) . . ?
C210 C209 C208 119.0(6) . . ?
C218 C209 C208 120.4(6) . . ?
C211 C210 C209 122.2(6) . . ?
C211 C210 H210 118.9 . . ?
C209 C210 H210 118.9 . . ?
C210 C211 C212 124.4(6) . . ?
C210 C211 C216 117.5(6) . . ?
C212 C211 C216 118.0(6) . . ?
C213 C212 C211 122.1(6) . . ?
C213 C212 H212 118.9 . . ?
C211 C212 H212 118.9 . . ?
C212 C213 C214 120.0(6) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.5(6) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
C214 C215 C216 121.0(6) . . ?
C214 C215 H215 119.5 . . ?
C216 C215 H215 119.5 . . ?
C217 C216 C215 121.9(5) . . ?
C217 C216 C211 119.8(6) . . ?
C215 C216 C211 118.3(6) . . ?
C218 C217 C216 122.9(5) . . ?
C218 C217 H217 118.6 . . ?
C216 C217 H217 118.6 . . ?
C217 C218 C209 117.0(5) . . ?
C217 C218 C201 125.3(5) . . ?
C209 C218 C201 117.6(5) . . ?
N219 C219 C203 127.7(5) . . ?
N219 C219 H219 116.1 . . ?
C203 C219 H219 116.1 . . ?
C219 N219 C222 124.0(5) . . ?
C219 N219 Zn1 121.3(4) . . ?
C222 N219 Zn1 113.0(3) . . ?
C225 C220 C229 118.9(5) . . ?
C225 C220 C221 119.4(5) . . ?
C229 C220 C221 121.6(5) . . ?
C222 C221 C220 118.4(5) . . ?
C222 C221 C121 120.2(5) . . ?
C220 C221 C121 121.2(5) . . ?
C221 C222 C223 122.0(5) . . ?
C221 C222 N219 119.3(5) . . ?
C223 C222 N219 118.2(5) . . ?
C224 C223 C222 120.0(5) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 119.9(6) . . ?
C223 C224 H224 120.1 . . ?
C225 C224 H224 120.1 . . ?
C224 C225 C220 120.2(5) . . ?
C224 C225 C226 120.8(6) . . ?
C220 C225 C226 119.0(5) . . ?
C227 C226 C225 120.4(6) . . ?
C227 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
C226 C227 C228 120.4(6) . . ?
C226 C227 H227 119.8 . . ?
C228 C227 H227 119.8 . . ?
C229 C228 C227 121.3(6) . . ?
C229 C228 H228 119.4 . . ?
C227 C228 H228 119.4 . . ?
C228 C229 C220 120.0(5) . . ?
C228 C229 H229 120.0 . . ?
C220 C229 H229 120.0 . . ?
C306 C301 C302 116.8(5) . . ?
C306 C301 C318 119.3(5) . . ?
C302 C301 C318 123.9(5) . . ?
O302 C302 C303 122.8(5) . . ?
O302 C302 C301 117.6(5) . . ?
C303 C302 C301 119.6(5) . . ?
C302 O302 Zn2 128.7(4) . . ?
C304 C303 C302 120.2(5) . . ?
C304 C303 C319 115.4(5) . . ?
C302 C303 C319 124.4(5) . . ?
C305 C304 C303 120.8(6) . . ?
C305 C304 H304 119.6 . . ?
C303 C304 H304 119.6 . . ?
C304 C305 C306 120.5(5) . . ?
C304 C305 H305 119.8 . . ?
C306 C305 H305 119.8 . . ?
C305 C306 C301 121.6(5) . . ?
C305 C306 C307 119.2(5) . . ?
C301 C306 C307 119.1(5) . . ?
C308 C307 C306 121.5(5) . . ?
C308 C307 H307 119.3 . . ?
C306 C307 H307 119.3 . . ?
C307 C308 C309 122.2(5) . . ?
C307 C308 H308 118.9 . . ?
C309 C308 H308 118.9 . . ?
C310 C309 C308 119.6(5) . . ?
C310 C309 C318 120.8(5) . . ?
C308 C309 C318 119.6(6) . . ?
C309 C310 C311 123.3(5) . . ?
C309 C310 H310 118.3 . . ?
C311 C310 H310 118.3 . . ?
C312 C311 C310 124.2(5) . . ?
C312 C311 C316 119.7(6) . . ?
C310 C311 C316 116.0(5) . . ?
C313 C312 C311 120.6(6) . . ?
C313 C312 H312 119.7 . . ?
C311 C312 H312 119.7 . . ?
C312 C313 C314 120.5(6) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 120.5(6) . . ?
C315 C314 H314 119.8 . . ?
C313 C314 H314 119.8 . . ?
C314 C315 C316 120.6(6) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C317 C316 C311 120.8(6) . . ?
C317 C316 C315 120.9(5) . . ?
C311 C316 C315 118.1(5) . . ?
C318 C317 C316 122.1(5) . . ?
C318 C317 H317 118.9 . . ?
C316 C317 H317 118.9 . . ?
C317 C318 C309 116.8(5) . . ?
C317 C318 C301 124.9(5) . . ?
C309 C318 C301 118.3(5) . . ?
N319 C319 C303 126.0(5) . . ?
N319 C319 H319 117.0 . . ?
C303 C319 H319 117.0 . . ?
C319 N319 C322 122.4(5) . . ?
C319 N319 Zn2 120.9(4) . . ?
C322 N319 Zn2 114.6(4) . . ?
C329 C320 C321 122.0(5) . . ?
C329 C320 C325 118.1(5) . . ?
C321 C320 C325 119.8(5) . . ?
C322 C321 C320 118.9(5) . . ?
C322 C321 C421 119.6(5) . . ?
C320 C321 C421 121.4(5) . . ?
C321 C322 C323 121.2(5) . . ?
C321 C322 N319 119.2(5) . . ?
C323 C322 N319 118.7(5) . . ?
C324 C323 C322 120.6(5) . . ?
C324 C323 H323 119.7 . . ?
C322 C323 H323 119.7 . . ?
C323 C324 C325 121.2(5) . . ?
C323 C324 H324 119.4 . . ?
C325 C324 H324 119.4 . . ?
C326 C325 C324 122.9(5) . . ?
C326 C325 C320 118.8(5) . . ?
C324 C325 C320 118.2(5) . . ?
C327 C326 C325 121.6(6) . . ?
C327 C326 H326 119.2 . . ?
C325 C326 H326 119.2 . . ?
C326 C327 C328 120.3(5) . . ?
C326 C327 H327 119.8 . . ?
C328 C327 H327 119.8 . . ?
C329 C328 C327 120.3(5) . . ?
C329 C328 H328 119.8 . . ?
C327 C328 H328 119.8 . . ?
C328 C329 C320 120.8(5) . . ?
C328 C329 H329 119.6 . . ?
C320 C329 H329 119.6 . . ?
C406 C401 C418 118.8(5) . . ?
C406 C401 C402 118.6(5) . . ?
C418 C401 C402 122.6(5) . . ?
O402 C402 C403 123.8(5) . . ?
O402 C402 C401 118.7(5) . . ?
C403 C402 C401 117.5(5) . . ?
C402 O402 Zn2 127.5(4) . . ?
C404 C403 C419 115.6(5) . . ?
C404 C403 C402 120.9(5) . . ?
C419 C403 C402 123.5(5) . . ?
C405 C404 C403 120.8(6) . . ?
C405 C404 H404 119.6 . . ?
C403 C404 H404 119.6 . . ?
C404 C405 C406 120.5(5) . . ?
C404 C405 H405 119.8 . . ?
C406 C405 H405 119.8 . . ?
C405 C406 C401 121.1(6) . . ?
C405 C406 C407 118.3(6) . . ?
C401 C406 C407 120.7(6) . . ?
C408 C407 C406 120.7(6) . . ?
C408 C407 H407 119.7 . . ?
C406 C407 H407 119.7 . . ?
C407 C408 C409 121.8(6) . . ?
C407 C408 H408 119.1 . . ?
C409 C408 H408 119.1 . . ?
C410 C409 C408 119.2(6) . . ?
C410 C409 C418 121.1(6) . . ?
C408 C409 C418 119.6(6) . . ?
C411 C410 C409 120.6(6) . . ?
C411 C410 H410 119.7 . . ?
C409 C410 H410 119.7 . . ?
C410 C411 C416 119.6(5) . . ?
C410 C411 C412 121.4(6) . . ?
C416 C411 C412 119.0(5) . . ?
C413 C412 C411 119.8(6) . . ?
C413 C412 H412 120.1 . . ?
C411 C412 H412 120.1 . . ?
C412 C413 C414 120.2(6) . . ?
C412 C413 H413 119.9 . . ?
C414 C413 H413 119.9 . . ?
C415 C414 C413 121.8(6) . . ?
C415 C414 H414 119.1 . . ?
C413 C414 H414 119.1 . . ?
C414 C415 C416 120.9(6) . . ?
C414 C415 H415 119.6 . . ?
C416 C415 H415 119.6 . . ?
C417 C416 C411 118.7(5) . . ?
C417 C416 C415 123.0(6) . . ?
C411 C416 C415 118.2(5) . . ?
C418 C417 C416 123.7(6) . . ?
C418 C417 H417 118.1 . . ?
C416 C417 H417 118.1 . . ?
C417 C418 C409 116.0(6) . . ?
C417 C418 C401 125.5(6) . . ?
C409 C418 C401 118.4(5) . . ?
N419 C419 C403 127.4(5) . . ?
N419 C419 H419 116.3 . . ?
C403 C419 H419 116.3 . . ?
C419 N419 C422 122.1(5) . . ?
C419 N419 Zn2 120.2(4) . . ?
C422 N419 Zn2 115.4(4) . . ?
C429 C420 C421 122.6(5) . . ?
C429 C420 C425 118.2(5) . . ?
C421 C420 C425 119.2(5) . . ?
C422 C421 C420 119.5(5) . . ?
C422 C421 C321 119.6(5) . . ?
C420 C421 C321 120.6(5) . . ?
C421 C422 C423 121.1(6) . . ?
C421 C422 N419 118.6(5) . . ?
C423 C422 N419 119.3(5) . . ?
C424 C423 C422 120.9(6) . . ?
C424 C423 H423 119.6 . . ?
C422 C423 H423 119.6 . . ?
C423 C424 C425 119.6(6) . . ?
C423 C424 H424 120.2 . . ?
C425 C424 H424 120.2 . . ?
C424 C425 C420 119.7(5) . . ?
C424 C425 C426 121.0(5) . . ?
C420 C425 C426 119.4(5) . . ?
C427 C426 C425 120.6(5) . . ?
C427 C426 H426 119.7 . . ?
C425 C426 H426 119.7 . . ?
C426 C427 C428 120.1(6) . . ?
C426 C427 H427 120.0 . . ?
C428 C427 H427 120.0 . . ?
C429 C428 C427 120.6(6) . . ?
C429 C428 H428 119.7 . . ?
C427 C428 H428 119.7 . . ?
C428 C429 C420 121.1(5) . . ?
C428 C429 H429 119.4 . . ?
C420 C429 H429 119.4 . . ?
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 O202 1.894(4) . ?
Zn1 O102 1.896(4) . ?
Zn1 N119 2.001(5) . ?
Zn1 N219 2.038(5) . ?
Zn2 O302 1.889(4) . ?
Zn2 O402 1.897(4) . ?
Zn2 N419 1.991(5) . ?
Zn2 N319 2.020(5) . ?
C1S Cl2 1.755(6) . ?
C1S Cl1 1.772(6) . ?
C1S H1A 0.9900 . ?
C1S H1B 0.9900 . ?
C2S Cl4 1.725(7) . ?
C2S Cl3 1.767(7) . ?
C2S H2A 0.9900 . ?
C2S H2B 0.9900 . ?
O1S C3S 1.321(10) . ?
O1S C5S 1.433(9) . ?
C3S C4S 1.492(12) . ?
C3S H3A 0.9900 . ?
C3S H3B 0.9900 . ?
C4S H4A 0.9800 . ?
C4S H4B 0.9800 . ?
C4S H4C 0.9800 . ?
C5S C6S 1.427(12) . ?
C5S H5A 0.9900 . ?
C5S H5B 0.9900 . ?
C6S H6A 0.9800 . ?
C6S H6B 0.9800 . ?
C6S H6C 0.9800 . ?
C101 C106 1.408(8) . ?
C101 C102 1.437(8) . ?
C101 C118 1.479(8) . ?
C102 O102 1.292(7) . ?
C102 C103 1.438(8) . ?
C103 C119 1.410(9) . ?
C103 C104 1.419(8) . ?
C104 C105 1.344(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.419(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.432(9) . ?
C107 C108 1.360(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.436(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.387(9) . ?
C109 C118 1.440(9) . ?
C110 C111 1.387(9) . ?
C110 H110 0.9500 . ?
C111 C116 1.423(9) . ?
C111 C112 1.453(9) . ?
C112 C113 1.333(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.415(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.332(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.438(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.410(8) . ?
C117 C118 1.394(8) . ?
C117 H117 0.9500 . ?
C119 N119 1.304(8) . ?
C119 H119 0.9500 . ?
N119 C122 1.421(8) . ?
C120 C121 1.402(8) . ?
C120 C129 1.412(8) . ?
C120 C125 1.442(8) . ?
C121 C122 1.389(9) . ?
C121 C221 1.509(8) . ?
C122 C123 1.425(8) . ?
C123 C124 1.336(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.402(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.420(9) . ?
C126 C127 1.353(10) . ?
C126 H126 0.9500 . ?
C127 C128 1.400(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.367(9) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C201 C206 1.419(8) . ?
C201 C218 1.450(9) . ?
C201 C202 1.461(8) . ?
C202 O202 1.288(7) . ?
C202 C203 1.439(9) . ?
C203 C204 1.380(9) . ?
C203 C219 1.449(8) . ?
C204 C205 1.381(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.421(9) . ?
C205 H205 0.9500 . ?
C206 C207 1.451(8) . ?
C207 C208 1.331(9) . ?
C207 H207 0.9500 . ?
C208 C209 1.443(9) . ?
C208 H208 0.9500 . ?
C209 C210 1.395(9) . ?
C209 C218 1.437(8) . ?
C210 C211 1.392(9) . ?
C210 H210 0.9500 . ?
C211 C212 1.421(9) . ?
C211 C216 1.440(9) . ?
C212 C213 1.332(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.437(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.345(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.428(9) . ?
C215 H215 0.9500 . ?
C216 C217 1.397(9) . ?
C217 C218 1.390(8) . ?
C217 H217 0.9500 . ?
C219 N219 1.262(8) . ?
C219 H219 0.9500 . ?
N219 C222 1.439(7) . ?
C220 C225 1.421(8) . ?
C220 C229 1.426(8) . ?
C220 C221 1.436(8) . ?
C221 C222 1.386(8) . ?
C222 C223 1.411(8) . ?
C223 C224 1.382(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.414(8) . ?
C224 H224 0.9500 . ?
C225 C226 1.425(8) . ?
C226 C227 1.372(9) . ?
C226 H226 0.9500 . ?
C227 C228 1.395(9) . ?
C227 H227 0.9500 . ?
C228 C229 1.370(8) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C301 C306 1.434(8) . ?
C301 C302 1.445(8) . ?
C301 C318 1.462(8) . ?
C302 O302 1.299(7) . ?
C302 C303 1.424(8) . ?
C303 C304 1.398(8) . ?
C303 C319 1.448(8) . ?
C304 C305 1.374(8) . ?
C304 H304 0.9500 . ?
C305 C306 1.396(9) . ?
C305 H305 0.9500 . ?
C306 C307 1.441(8) . ?
C307 C308 1.333(9) . ?
C307 H307 0.9500 . ?
C308 C309 1.430(8) . ?
C308 H308 0.9500 . ?
C309 C310 1.367(9) . ?
C309 C318 1.438(8) . ?
C310 C311 1.414(9) . ?
C310 H310 0.9500 . ?
C311 C312 1.411(9) . ?
C311 C316 1.428(8) . ?
C312 C313 1.381(9) . ?
C312 H312 0.9500 . ?
C313 C314 1.409(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.374(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.438(9) . ?
C315 H315 0.9500 . ?
C316 C317 1.406(8) . ?
C317 C318 1.398(8) . ?
C317 H317 0.9500 . ?
C319 N319 1.299(7) . ?
C319 H319 0.9500 . ?
N319 C322 1.419(7) . ?
C320 C329 1.418(8) . ?
C320 C321 1.428(8) . ?
C320 C325 1.434(8) . ?
C321 C322 1.381(8) . ?
C321 C421 1.497(8) . ?
C322 C323 1.409(8) . ?
C323 C324 1.355(8) . ?
C323 H323 0.9500 . ?
C324 C325 1.418(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.409(8) . ?
C326 C327 1.352(9) . ?
C326 H326 0.9500 . ?
C327 C328 1.405(9) . ?
C327 H327 0.9500 . ?
C328 C329 1.376(8) . ?
C328 H328 0.9500 . ?
C329 H329 0.9500 . ?
C401 C406 1.415(9) . ?
C401 C418 1.463(9) . ?
C401 C402 1.464(8) . ?
C402 O402 1.270(7) . ?
C402 C403 1.435(8) . ?
C403 C404 1.405(8) . ?
C403 C419 1.434(9) . ?
C404 C405 1.373(9) . ?
C404 H404 0.9500 . ?
C405 C406 1.412(9) . ?
C405 H405 0.9500 . ?
C406 C407 1.435(9) . ?
C407 C408 1.351(9) . ?
C407 H407 0.9500 . ?
C408 C409 1.423(9) . ?
C408 H408 0.9500 . ?
C409 C410 1.399(9) . ?
C409 C418 1.448(9) . ?
C410 C411 1.396(9) . ?
C410 H410 0.9500 . ?
C411 C416 1.420(9) . ?
C411 C412 1.442(9) . ?
C412 C413 1.379(10) . ?
C412 H412 0.9500 . ?
C413 C414 1.382(10) . ?
C413 H413 0.9500 . ?
C414 C415 1.357(9) . ?
C414 H414 0.9500 . ?
C415 C416 1.422(9) . ?
C415 H415 0.9500 . ?
C416 C417 1.402(8) . ?
C417 C418 1.395(8) . ?
C417 H417 0.9500 . ?
C419 N419 1.298(8) . ?
C419 H419 0.9500 . ?
N419 C422 1.437(8) . ?
C420 C429 1.419(8) . ?
C420 C421 1.422(8) . ?
C420 C425 1.427(8) . ?
C421 C422 1.382(8) . ?
C422 C423 1.405(9) . ?
C423 C424 1.374(9) . ?
C423 H423 0.9500 . ?
C424 C425 1.422(9) . ?
C424 H424 0.9500 . ?
C425 C426 1.428(9) . ?
C426 C427 1.358(9) . ?
C426 H426 0.9500 . ?
C427 C428 1.423(9) . ?
C427 H427 0.9500 . ?
C428 C429 1.363(8) . ?
C428 H428 0.9500 . ?
C429 H429 0.9500 . ?
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
C5S O1S C3S C4S -176.1(7) . . . . ?
C3S O1S C5S C6S 176.3(8) . . . . ?
C106 C101 C102 O102 -176.6(5) . . . . ?
C118 C101 C102 O102 5.6(8) . . . . ?
C106 C101 C102 C103 4.2(8) . . . . ?
C118 C101 C102 C103 -173.6(5) . . . . ?
C101 C102 O102 Zn1 -162.3(4) . . . . ?
C103 C102 O102 Zn1 16.8(8) . . . . ?
O202 Zn1 O102 C102 141.2(5) . . . . ?
N119 Zn1 O102 C102 -3.7(5) . . . . ?
N219 Zn1 O102 C102 -101.9(5) . . . . ?
O102 C102 C103 C119 -12.3(9) . . . . ?
C101 C102 C103 C119 166.9(5) . . . . ?
O102 C102 C103 C104 171.5(5) . . . . ?
C101 C102 C103 C104 -9.4(8) . . . . ?
C119 C103 C104 C105 -168.7(6) . . . . ?
C102 C103 C104 C105 7.9(9) . . . . ?
C103 C104 C105 C106 -1.2(9) . . . . ?
C102 C101 C106 C105 2.4(8) . . . . ?
C118 C101 C106 C105 -179.6(5) . . . . ?
C102 C101 C106 C107 -176.9(5) . . . . ?
C118 C101 C106 C107 1.1(8) . . . . ?
C104 C105 C106 C101 -4.1(9) . . . . ?
C104 C105 C106 C107 175.2(6) . . . . ?
C101 C106 C107 C108 0.1(9) . . . . ?
C105 C106 C107 C108 -179.2(6) . . . . ?
C106 C107 C108 C109 -1.2(9) . . . . ?
C107 C108 C109 C110 179.7(6) . . . . ?
C107 C108 C109 C118 1.0(9) . . . . ?
C108 C109 C110 C111 -178.4(6) . . . . ?
C118 C109 C110 C111 0.2(9) . . . . ?
C109 C110 C111 C116 -1.9(9) . . . . ?
C109 C110 C111 C112 178.1(6) . . . . ?
C110 C111 C112 C113 178.2(6) . . . . ?
C116 C111 C112 C113 -1.8(9) . . . . ?
C111 C112 C113 C114 0.5(10) . . . . ?
C112 C113 C114 C115 0.7(11) . . . . ?
C113 C114 C115 C116 -0.5(10) . . . . ?
C110 C111 C116 C117 1.9(8) . . . . ?
C112 C111 C116 C117 -178.1(5) . . . . ?
C110 C111 C116 C115 -178.1(6) . . . . ?
C112 C111 C116 C115 1.9(8) . . . . ?
C114 C115 C116 C117 179.1(6) . . . . ?
C114 C115 C116 C111 -0.9(9) . . . . ?
C111 C116 C117 C118 -0.3(8) . . . . ?
C115 C116 C117 C118 179.6(6) . . . . ?
C116 C117 C118 C109 -1.2(8) . . . . ?
C116 C117 C118 C101 178.5(5) . . . . ?
C110 C109 C118 C117 1.3(8) . . . . ?
C108 C109 C118 C117 180.0(5) . . . . ?
C110 C109 C118 C101 -178.4(5) . . . . ?
C108 C109 C118 C101 0.2(8) . . . . ?
C106 C101 C118 C117 179.0(5) . . . . ?
C102 C101 C118 C117 -3.1(9) . . . . ?
C106 C101 C118 C109 -1.3(8) . . . . ?
C102 C101 C118 C109 176.6(5) . . . . ?
C104 C103 C119 N119 165.2(6) . . . . ?
C102 C103 C119 N119 -11.1(10) . . . . ?
C103 C119 N119 C122 178.7(6) . . . . ?
C103 C119 N119 Zn1 24.5(8) . . . . ?
O202 Zn1 N119 C119 -150.9(4) . . . . ?
O102 Zn1 N119 C119 -15.8(5) . . . . ?
N219 Zn1 N119 C119 111.2(4) . . . . ?
O202 Zn1 N119 C122 53.1(5) . . . . ?
O102 Zn1 N119 C122 -171.8(4) . . . . ?
N219 Zn1 N119 C122 -44.8(4) . . . . ?
C129 C120 C121 C122 180.0(5) . . . . ?
C125 C120 C121 C122 -1.6(8) . . . . ?
C129 C120 C121 C221 7.4(9) . . . . ?
C125 C120 C121 C221 -174.3(5) . . . . ?
C120 C121 C122 N119 -171.4(5) . . . . ?
C221 C121 C122 N119 1.6(8) . . . . ?
C120 C121 C122 C123 1.6(8) . . . . ?
C221 C121 C122 C123 174.5(5) . . . . ?
C119 N119 C122 C121 -77.5(7) . . . . ?
Zn1 N119 C122 C121 77.7(6) . . . . ?
C119 N119 C122 C123 109.5(6) . . . . ?
Zn1 N119 C122 C123 -95.3(5) . . . . ?
C121 C122 C123 C124 -1.8(9) . . . . ?
N119 C122 C123 C124 171.3(5) . . . . ?
C122 C123 C124 C125 2.1(9) . . . . ?
C123 C124 C125 C126 179.3(6) . . . . ?
C123 C124 C125 C120 -2.1(9) . . . . ?
C121 C120 C125 C124 1.9(8) . . . . ?
C129 C120 C125 C124 -179.7(5) . . . . ?
C121 C120 C125 C126 -179.5(5) . . . . ?
C129 C120 C125 C126 -1.0(8) . . . . ?
C124 C125 C126 C127 179.4(6) . . . . ?
C120 C125 C126 C127 0.8(8) . . . . ?
C125 C126 C127 C128 -0.7(9) . . . . ?
C126 C127 C128 C129 0.8(9) . . . . ?
C127 C128 C129 C120 -1.1(9) . . . . ?
C121 C120 C129 C128 179.6(5) . . . . ?
C125 C120 C129 C128 1.2(8) . . . . ?
C206 C201 C202 O202 -169.3(5) . . . . ?
C218 C201 C202 O202 10.7(8) . . . . ?
C206 C201 C202 C203 8.0(8) . . . . ?
C218 C201 C202 C203 -172.0(5) . . . . ?
C203 C202 O202 Zn1 6.3(9) . . . . ?
C201 C202 O202 Zn1 -176.5(4) . . . . ?
O102 Zn1 O202 C202 139.8(5) . . . . ?
N119 Zn1 O202 C202 -92.1(5) . . . . ?
N219 Zn1 O202 C202 5.8(5) . . . . ?
O202 C202 C203 C204 171.5(6) . . . . ?
C201 C202 C203 C204 -5.7(9) . . . . ?
O202 C202 C203 C219 -12.7(9) . . . . ?
C201 C202 C203 C219 170.1(5) . . . . ?
C202 C203 C204 C205 0.0(10) . . . . ?
C219 C203 C204 C205 -176.1(6) . . . . ?
C203 C204 C205 C206 3.2(10) . . . . ?
C218 C201 C206 C205 174.9(6) . . . . ?
C202 C201 C206 C205 -5.1(9) . . . . ?
C218 C201 C206 C207 -4.7(9) . . . . ?
C202 C201 C206 C207 175.3(6) . . . . ?
C204 C205 C206 C201 -0.5(10) . . . . ?
C204 C205 C206 C207 179.1(6) . . . . ?
C201 C206 C207 C208 1.0(10) . . . . ?
C205 C206 C207 C208 -178.6(6) . . . . ?
C206 C207 C208 C209 3.0(10) . . . . ?
C207 C208 C209 C210 172.7(6) . . . . ?
C207 C208 C209 C218 -3.5(9) . . . . ?
C218 C209 C210 C211 -1.3(9) . . . . ?
C208 C209 C210 C211 -177.4(6) . . . . ?
C209 C210 C211 C212 -179.9(6) . . . . ?
C209 C210 C211 C216 1.2(9) . . . . ?
C210 C211 C212 C213 -179.9(6) . . . . ?
C216 C211 C212 C213 -1.0(9) . . . . ?
C211 C212 C213 C214 0.6(9) . . . . ?
C212 C213 C214 C215 -0.5(9) . . . . ?
C213 C214 C215 C216 0.8(9) . . . . ?
C214 C215 C216 C217 180.0(6) . . . . ?
C214 C215 C216 C211 -1.1(9) . . . . ?
C210 C211 C216 C217 -0.9(8) . . . . ?
C212 C211 C216 C217 -179.9(5) . . . . ?
C210 C211 C216 C215 -179.8(5) . . . . ?
C212 C211 C216 C215 1.2(8) . . . . ?
C215 C216 C217 C218 179.6(5) . . . . ?
C211 C216 C217 C218 0.7(8) . . . . ?
C216 C217 C218 C209 -0.7(8) . . . . ?
C216 C217 C218 C201 176.3(5) . . . . ?
C210 C209 C218 C217 1.0(8) . . . . ?
C208 C209 C218 C217 177.1(5) . . . . ?
C210 C209 C218 C201 -176.3(5) . . . . ?
C208 C209 C218 C201 -0.2(8) . . . . ?
C206 C201 C218 C217 -172.9(5) . . . . ?
C202 C201 C218 C217 7.1(9) . . . . ?
C206 C201 C218 C209 4.2(8) . . . . ?
C202 C201 C218 C209 -175.9(5) . . . . ?
C204 C203 C219 N219 176.8(6) . . . . ?
C202 C203 C219 N219 0.9(9) . . . . ?
C203 C219 N219 C222 178.2(5) . . . . ?
C203 C219 N219 Zn1 14.4(8) . . . . ?
O202 Zn1 N219 C219 -15.5(5) . . . . ?
O102 Zn1 N219 C219 -142.6(4) . . . . ?
N119 Zn1 N219 C219 118.3(5) . . . . ?
O202 Zn1 N219 C222 179.0(4) . . . . ?
O102 Zn1 N219 C222 51.9(4) . . . . ?
N119 Zn1 N219 C222 -47.2(4) . . . . ?
C225 C220 C221 C222 -0.3(8) . . . . ?
C229 C220 C221 C222 175.3(5) . . . . ?
C225 C220 C221 C121 -175.3(5) . . . . ?
C229 C220 C221 C121 0.3(9) . . . . ?
C122 C121 C221 C222 -69.5(7) . . . . ?
C120 C121 C221 C222 103.4(6) . . . . ?
C122 C121 C221 C220 105.4(6) . . . . ?
C120 C121 C221 C220 -81.7(7) . . . . ?
C220 C221 C222 C223 4.4(8) . . . . ?
C121 C221 C222 C223 179.5(5) . . . . ?
C220 C221 C222 N219 -167.4(5) . . . . ?
C121 C221 C222 N219 7.7(8) . . . . ?
C219 N219 C222 C221 -90.6(7) . . . . ?
Zn1 N219 C222 C221 74.4(6) . . . . ?
C219 N219 C222 C223 97.3(7) . . . . ?
Zn1 N219 C222 C223 -97.7(5) . . . . ?
C221 C222 C223 C224 -5.1(9) . . . . ?
N219 C222 C223 C224 166.7(5) . . . . ?
C222 C223 C224 C225 1.5(9) . . . . ?
C223 C224 C225 C220 2.6(9) . . . . ?
C223 C224 C225 C226 -174.4(6) . . . . ?
C229 C220 C225 C224 -178.9(6) . . . . ?
C221 C220 C225 C224 -3.2(8) . . . . ?
C229 C220 C225 C226 -1.8(8) . . . . ?
C221 C220 C225 C226 173.9(5) . . . . ?
C224 C225 C226 C227 177.3(6) . . . . ?
C220 C225 C226 C227 0.2(9) . . . . ?
C225 C226 C227 C228 0.9(10) . . . . ?
C226 C227 C228 C229 -0.2(10) . . . . ?
C227 C228 C229 C220 -1.4(10) . . . . ?
C225 C220 C229 C228 2.5(9) . . . . ?
C221 C220 C229 C228 -173.1(6) . . . . ?
C306 C301 C302 O302 -173.7(5) . . . . ?
C318 C301 C302 O302 7.2(8) . . . . ?
C306 C301 C302 C303 6.1(8) . . . . ?
C318 C301 C302 C303 -173.0(5) . . . . ?
C303 C302 O302 Zn2 1.3(8) . . . . ?
C301 C302 O302 Zn2 -178.9(4) . . . . ?
O402 Zn2 O302 C302 145.9(5) . . . . ?
N419 Zn2 O302 C302 -88.8(5) . . . . ?
N319 Zn2 O302 C302 11.1(5) . . . . ?
O302 C302 C303 C304 172.2(5) . . . . ?
C301 C302 C303 C304 -7.6(8) . . . . ?
O302 C302 C303 C319 -10.6(9) . . . . ?
C301 C302 C303 C319 169.6(5) . . . . ?
C302 C303 C304 C305 3.7(9) . . . . ?
C319 C303 C304 C305 -173.7(5) . . . . ?
C303 C304 C305 C306 1.6(9) . . . . ?
C304 C305 C306 C301 -2.9(9) . . . . ?
C304 C305 C306 C307 176.1(5) . . . . ?
C302 C301 C306 C305 -0.9(8) . . . . ?
C318 C301 C306 C305 178.2(5) . . . . ?
C302 C301 C306 C307 -179.9(5) . . . . ?
C318 C301 C306 C307 -0.8(8) . . . . ?
C305 C306 C307 C308 -179.5(6) . . . . ?
C301 C306 C307 C308 -0.5(9) . . . . ?
C306 C307 C308 C309 0.6(9) . . . . ?
C307 C308 C309 C310 179.2(6) . . . . ?
C307 C308 C309 C318 0.5(8) . . . . ?
C308 C309 C310 C311 -178.6(5) . . . . ?
C318 C309 C310 C311 0.1(8) . . . . ?
C309 C310 C311 C312 -177.8(6) . . . . ?
C309 C310 C311 C316 1.4(8) . . . . ?
C310 C311 C312 C313 178.2(6) . . . . ?
C316 C311 C312 C313 -0.9(9) . . . . ?
C311 C312 C313 C314 0.8(9) . . . . ?
C312 C313 C314 C315 -1.0(9) . . . . ?
C313 C314 C315 C316 1.3(9) . . . . ?
C312 C311 C316 C317 177.3(6) . . . . ?
C310 C311 C316 C317 -1.9(8) . . . . ?
C312 C311 C316 C315 1.2(8) . . . . ?
C310 C311 C316 C315 -178.0(5) . . . . ?
C314 C315 C316 C317 -177.5(6) . . . . ?
C314 C315 C316 C311 -1.5(9) . . . . ?
C311 C316 C317 C318 1.1(9) . . . . ?
C315 C316 C317 C318 177.0(5) . . . . ?
C316 C317 C318 C309 0.4(8) . . . . ?
C316 C317 C318 C301 179.7(5) . . . . ?
C310 C309 C318 C317 -1.0(8) . . . . ?
C308 C309 C318 C317 177.6(5) . . . . ?
C310 C309 C318 C301 179.6(5) . . . . ?
C308 C309 C318 C301 -1.7(8) . . . . ?
C306 C301 C318 C317 -177.5(5) . . . . ?
C302 C301 C318 C317 1.6(9) . . . . ?
C306 C301 C318 C309 1.9(8) . . . . ?
C302 C301 C318 C309 -179.0(5) . . . . ?
C304 C303 C319 N319 177.0(5) . . . . ?
C302 C303 C319 N319 -0.3(9) . . . . ?
C303 C319 N319 C322 179.7(5) . . . . ?
C303 C319 N319 Zn2 17.3(8) . . . . ?
O302 Zn2 N319 C319 -19.6(4) . . . . ?
O402 Zn2 N319 C319 -143.0(4) . . . . ?
N419 Zn2 N319 C319 116.5(4) . . . . ?
O302 Zn2 N319 C322 176.8(4) . . . . ?
O402 Zn2 N319 C322 53.3(4) . . . . ?
N419 Zn2 N319 C322 -47.1(4) . . . . ?
C329 C320 C321 C322 178.0(5) . . . . ?
C325 C320 C321 C322 0.1(8) . . . . ?
C329 C320 C321 C421 2.0(9) . . . . ?
C325 C320 C321 C421 -175.8(5) . . . . ?
C320 C321 C322 C323 1.8(9) . . . . ?
C421 C321 C322 C323 177.9(5) . . . . ?
C320 C321 C322 N319 -167.0(5) . . . . ?
C421 C321 C322 N319 9.1(8) . . . . ?
C319 N319 C322 C321 -90.9(7) . . . . ?
Zn2 N319 C322 C321 72.5(6) . . . . ?
C319 N319 C322 C323 100.0(7) . . . . ?
Zn2 N319 C322 C323 -96.6(5) . . . . ?
C321 C322 C323 C324 -1.3(9) . . . . ?
N319 C322 C323 C324 167.6(5) . . . . ?
C322 C323 C324 C325 -1.3(9) . . . . ?
C323 C324 C325 C326 -175.6(6) . . . . ?
C323 C324 C325 C320 3.2(9) . . . . ?
C329 C320 C325 C326 -1.7(8) . . . . ?
C321 C320 C325 C326 176.3(5) . . . . ?
C329 C320 C325 C324 179.5(5) . . . . ?
C321 C320 C325 C324 -2.5(8) . . . . ?
C324 C325 C326 C327 179.5(6) . . . . ?
C320 C325 C326 C327 0.8(9) . . . . ?
C325 C326 C327 C328 0.4(10) . . . . ?
C326 C327 C328 C329 -0.6(10) . . . . ?
C327 C328 C329 C320 -0.3(9) . . . . ?
C321 C320 C329 C328 -176.4(6) . . . . ?
C325 C320 C329 C328 1.5(9) . . . . ?
C406 C401 C402 O402 -174.0(5) . . . . ?
C418 C401 C402 O402 7.7(8) . . . . ?
C406 C401 C402 C403 7.5(8) . . . . ?
C418 C401 C402 C403 -170.8(5) . . . . ?
C403 C402 O402 Zn2 10.8(8) . . . . ?
C401 C402 O402 Zn2 -167.6(4) . . . . ?
O302 Zn2 O402 C402 143.1(5) . . . . ?
N419 Zn2 O402 C402 -1.8(5) . . . . ?
N319 Zn2 O402 C402 -101.6(5) . . . . ?
O402 C402 C403 C404 172.5(6) . . . . ?
C401 C402 C403 C404 -9.1(8) . . . . ?
O402 C402 C403 C419 -8.4(9) . . . . ?
C401 C402 C403 C419 170.0(5) . . . . ?
C419 C403 C404 C405 -175.2(5) . . . . ?
C402 C403 C404 C405 3.9(9) . . . . ?
C403 C404 C405 C406 3.1(9) . . . . ?
C404 C405 C406 C401 -4.5(9) . . . . ?
C404 C405 C406 C407 175.5(6) . . . . ?
C418 C401 C406 C405 177.4(5) . . . . ?
C402 C401 C406 C405 -0.9(9) . . . . ?
C418 C401 C406 C407 -2.6(9) . . . . ?
C402 C401 C406 C407 179.1(5) . . . . ?
C405 C406 C407 C408 -177.1(6) . . . . ?
C401 C406 C407 C408 2.9(9) . . . . ?
C406 C407 C408 C409 -0.8(10) . . . . ?
C407 C408 C409 C410 175.5(6) . . . . ?
C407 C408 C409 C418 -1.5(9) . . . . ?
C408 C409 C410 C411 -175.9(6) . . . . ?
C418 C409 C410 C411 1.0(9) . . . . ?
C409 C410 C411 C416 -4.2(9) . . . . ?
C409 C410 C411 C412 176.4(6) . . . . ?
C410 C411 C412 C413 179.6(6) . . . . ?
C416 C411 C412 C413 0.1(9) . . . . ?
C411 C412 C413 C414 -2.5(9) . . . . ?
C412 C413 C414 C415 3.0(10) . . . . ?
C413 C414 C415 C416 -0.9(10) . . . . ?
C410 C411 C416 C417 3.6(8) . . . . ?
C412 C411 C416 C417 -176.9(5) . . . . ?
C410 C411 C416 C415 -177.6(6) . . . . ?
C412 C411 C416 C415 1.9(8) . . . . ?
C414 C415 C416 C417 177.2(6) . . . . ?
C414 C415 C416 C411 -1.5(9) . . . . ?
C411 C416 C417 C418 0.2(9) . . . . ?
C415 C416 C417 C418 -178.5(6) . . . . ?
C416 C417 C418 C409 -3.3(9) . . . . ?
C416 C417 C418 C401 174.4(5) . . . . ?
C410 C409 C418 C417 2.7(8) . . . . ?
C408 C409 C418 C417 179.6(6) . . . . ?
C410 C409 C418 C401 -175.2(5) . . . . ?
C408 C409 C418 C401 1.8(8) . . . . ?
C406 C401 C418 C417 -177.4(6) . . . . ?
C402 C401 C418 C417 0.9(9) . . . . ?
C406 C401 C418 C409 0.3(8) . . . . ?
C402 C401 C418 C409 178.5(5) . . . . ?
C404 C403 C419 N419 172.2(6) . . . . ?
C402 C403 C419 N419 -6.9(10) . . . . ?
C403 C419 N419 C422 177.9(5) . . . . ?
C403 C419 N419 Zn2 16.2(8) . . . . ?
O302 Zn2 N419 C419 -142.0(4) . . . . ?
O402 Zn2 N419 C419 -11.0(5) . . . . ?
N319 Zn2 N419 C419 118.3(5) . . . . ?
O302 Zn2 N419 C422 55.1(5) . . . . ?
O402 Zn2 N419 C422 -173.9(4) . . . . ?
N319 Zn2 N419 C422 -44.5(4) . . . . ?
C429 C420 C421 C422 180.0(5) . . . . ?
C425 C420 C421 C422 1.3(8) . . . . ?
C429 C420 C421 C321 5.2(8) . . . . ?
C425 C420 C421 C321 -173.4(5) . . . . ?
C322 C321 C421 C422 -72.0(8) . . . . ?
C320 C321 C421 C422 104.0(7) . . . . ?
C322 C321 C421 C420 102.8(6) . . . . ?
C320 C321 C421 C420 -81.3(7) . . . . ?
C420 C421 C422 C423 -0.8(8) . . . . ?
C321 C421 C422 C423 174.0(5) . . . . ?
C420 C421 C422 N419 -169.9(5) . . . . ?
C321 C421 C422 N419 4.9(8) . . . . ?
C419 N419 C422 C421 -88.2(7) . . . . ?
Zn2 N419 C422 C421 74.3(6) . . . . ?
C419 N419 C422 C423 102.5(7) . . . . ?
Zn2 N419 C422 C423 -95.0(5) . . . . ?
C421 C422 C423 C424 0.6(8) . . . . ?
N419 C422 C423 C424 169.5(5) . . . . ?
C422 C423 C424 C425 -0.8(8) . . . . ?
C423 C424 C425 C420 1.3(8) . . . . ?
C423 C424 C425 C426 -178.6(5) . . . . ?
C429 C420 C425 C424 179.7(5) . . . . ?
C421 C420 C425 C424 -1.6(8) . . . . ?
C429 C420 C425 C426 -0.4(8) . . . . ?
C421 C420 C425 C426 178.3(5) . . . . ?
C424 C425 C426 C427 179.8(5) . . . . ?
C420 C425 C426 C427 0.0(8) . . . . ?
C425 C426 C427 C428 0.2(9) . . . . ?
C426 C427 C428 C429 0.1(9) . . . . ?
C427 C428 C429 C420 -0.6(9) . . . . ?
C421 C420 C429 C428 -177.9(5) . . . . ?
C425 C420 C429 C428 0.7(8) . . . . ?
