#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205334.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_7205334
loop_
_publ_author_name
'Yi, Fei-Yan'
'Xu, Hai-Bing'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 Towards rational design of zinc(ii) and cadmium(ii)
 sulfonate-arsonates with low dimensional aggregations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1480
_journal_paper_doi               10.1039/c0ce00375a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C52 H54 As2 N8 O18 S2 Zn2'
_chemical_formula_weight         1423.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.202(7)
_cell_angle_beta                 83.149(6)
_cell_angle_gamma                88.874(8)
_cell_formula_units_Z            2
_cell_length_a                   10.320(3)
_cell_length_b                   14.576(4)
_cell_length_c                   20.283(6)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      2.0585
_cell_volume                     2975.6(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23346
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         13391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+0.2544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                8604
_reflns_number_total             13391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00375A.TXT
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74511(6) 0.79457(4) 0.99371(3) 0.03930(18) Uani 1 1 d . . .
Zn2 Zn 0.80523(6) 1.22785(5) 0.52257(3) 0.04230(19) Uani 1 1 d . . .
As1 As 0.72609(5) 0.86403(4) 0.83264(3) 0.03889(17) Uani 1 1 d . . .
As2 As 0.67285(6) 1.08803(4) 0.65951(3) 0.04264(18) Uani 1 1 d . . .
S1 S 1.02773(14) 0.78062(10) 0.88502(7) 0.0442(3) Uani 1 1 d . . .
S2 S 0.71243(14) 1.33206(10) 0.65965(7) 0.0441(3) Uani 1 1 d . . .
N1 N 0.5698(4) 0.7947(3) 1.0631(2) 0.0411(10) Uani 1 1 d . . .
N2 N 0.7420(4) 0.9329(3) 1.0156(2) 0.0420(11) Uani 1 1 d . . .
N3 N 0.8650(5) 0.7303(3) 1.0705(2) 0.0466(12) Uani 1 1 d . . .
N4 N 0.7441(5) 0.6482(3) 0.9891(3) 0.0528(13) Uani 1 1 d . . .
N5 N 0.8704(5) 1.3670(3) 0.4669(2) 0.0455(11) Uani 1 1 d . . .
N6 N 0.6308(5) 1.2958(3) 0.4925(2) 0.0442(11) Uani 1 1 d . . .
N7 N 0.8684(5) 1.1688(4) 0.4351(2) 0.0515(12) Uani 1 1 d . . .
N8 N 0.9960(4) 1.1761(3) 0.5404(3) 0.0482(12) Uani 1 1 d . . .
C1 C 0.8342(6) 0.7673(4) 0.7999(3) 0.0479(14) Uani 1 1 d . . .
C2 C 0.9533(6) 0.7375(4) 0.8214(3) 0.0472(14) Uani 1 1 d . . .
C3 C 1.0260(8) 0.6711(5) 0.7925(4) 0.071(2) Uani 1 1 d . . .
H3A H 1.1059 0.6513 0.8070 0.085 Uiso 1 1 calc R . .
C4 C 0.9784(11) 0.6346(6) 0.7417(5) 0.098(3) Uani 1 1 d . . .
H4A H 1.0253 0.5888 0.7228 0.118 Uiso 1 1 calc R . .
C5 C 0.8626(10) 0.6656(7) 0.7193(5) 0.097(3) Uani 1 1 d . . .
H5A H 0.8329 0.6431 0.6839 0.116 Uiso 1 1 calc R . .
C6 C 0.7897(8) 0.7305(6) 0.7494(4) 0.077(2) Uani 1 1 d . . .
H6A H 0.7094 0.7494 0.7352 0.092 Uiso 1 1 calc R . .
C7 C 0.5473(5) 1.1736(4) 0.6941(3) 0.0441(13) Uani 1 1 d . . .
C8 C 0.5655(5) 1.2687(4) 0.6928(3) 0.0448(13) Uani 1 1 d . . .
C9 C 0.4651(6) 1.3197(5) 0.7207(4) 0.0617(17) Uani 1 1 d . . .
H9B H 0.4757 1.3834 0.7188 0.074 Uiso 1 1 calc R . .
C10 C 0.3498(7) 1.2763(7) 0.7514(4) 0.075(2) Uani 1 1 d . . .
H10A H 0.2843 1.3103 0.7715 0.090 Uiso 1 1 calc R . .
C11 C 0.3319(7) 1.1836(7) 0.7522(4) 0.072(2) Uani 1 1 d . . .
H11A H 0.2533 1.1550 0.7719 0.086 Uiso 1 1 calc R . .
C12 C 0.4294(6) 1.1319(5) 0.7242(3) 0.0573(17) Uani 1 1 d . . .
H12A H 0.4163 1.0686 0.7253 0.069 Uiso 1 1 calc R . .
C13 C 0.4906(6) 0.7216(5) 1.0873(3) 0.0566(16) Uani 1 1 d . . .
H13A H 0.5131 0.6646 1.0748 0.068 Uiso 1 1 calc R . .
C14 C 0.3775(7) 0.7265(6) 1.1298(4) 0.068(2) Uani 1 1 d . . .
H14A H 0.3245 0.6744 1.1460 0.082 Uiso 1 1 calc R . .
C15 C 0.3458(7) 0.8105(7) 1.1474(3) 0.071(2) Uani 1 1 d . . .
H15A H 0.2697 0.8164 1.1758 0.086 Uiso 1 1 calc R . .
C16 C 0.4267(6) 0.8873(5) 1.1231(3) 0.0545(16) Uani 1 1 d . . .
H16A H 0.4056 0.9448 1.1350 0.065 Uiso 1 1 calc R . .
C17 C 0.5398(5) 0.8766(4) 1.0806(3) 0.0415(12) Uani 1 1 d . . .
C18 C 0.6332(5) 0.9551(4) 1.0532(3) 0.0419(12) Uani 1 1 d . . .
C19 C 0.6117(6) 1.0446(5) 1.0645(3) 0.0526(15) Uani 1 1 d . . .
H19A H 0.5362 1.0589 1.0904 0.063 Uiso 1 1 calc R . .
C20 C 0.7029(7) 1.1122(4) 1.0371(3) 0.0550(15) Uani 1 1 d . . .
H20A H 0.6904 1.1730 1.0445 0.066 Uiso 1 1 calc R . .
C21 C 0.8124(7) 1.0894(5) 0.9990(3) 0.0579(16) Uani 1 1 d . . .
H21A H 0.8757 1.1344 0.9803 0.069 Uiso 1 1 calc R . .
C22 C 0.8284(6) 0.9993(5) 0.9883(3) 0.0538(15) Uani 1 1 d . . .
H22A H 0.9019 0.9845 0.9611 0.065 Uiso 1 1 calc R . .
C23 C 0.9190(6) 0.7762(5) 1.1124(3) 0.0548(16) Uani 1 1 d . . .
H23A H 0.9064 0.8404 1.1079 0.066 Uiso 1 1 calc R . .
C24 C 0.9924(7) 0.7319(7) 1.1618(4) 0.072(2) Uani 1 1 d . . .
H24A H 1.0278 0.7650 1.1903 0.086 Uiso 1 1 calc R . .
C25 C 1.0113(8) 0.6381(8) 1.1673(4) 0.089(3) Uani 1 1 d . . .
H25A H 1.0603 0.6067 1.2001 0.106 Uiso 1 1 calc R . .
C26 C 0.9594(8) 0.5896(6) 1.1256(4) 0.077(2) Uani 1 1 d . . .
H26A H 0.9734 0.5258 1.1290 0.093 Uiso 1 1 calc R . .
C27 C 0.8831(6) 0.6391(5) 1.0766(3) 0.0550(16) Uani 1 1 d . . .
C28 C 0.8190(7) 0.5923(4) 1.0309(4) 0.0609(18) Uani 1 1 d . . .
C29 C 0.8288(10) 0.4995(5) 1.0292(5) 0.089(3) Uani 1 1 d . . .
H29A H 0.8799 0.4614 1.0579 0.107 Uiso 1 1 calc R . .
C30 C 0.7645(11) 0.4623(6) 0.9859(6) 0.098(3) Uani 1 1 d . . .
H30A H 0.7734 0.3992 0.9842 0.118 Uiso 1 1 calc R . .
C31 C 0.6846(11) 0.5186(6) 0.9438(5) 0.097(3) Uani 1 1 d . . .
H31A H 0.6364 0.4942 0.9151 0.117 Uiso 1 1 calc R . .
C32 C 0.6814(8) 0.6122(5) 0.9472(4) 0.0645(18) Uani 1 1 d . . .
H32A H 0.6325 0.6519 0.9184 0.077 Uiso 1 1 calc R . .
C33 C 0.9935(6) 1.3951(5) 0.4535(3) 0.0552(16) Uani 1 1 d . . .
H33A H 1.0578 1.3560 0.4715 0.066 Uiso 1 1 calc R . .
C34 C 1.0296(7) 1.4799(5) 0.4138(4) 0.0638(18) Uani 1 1 d . . .
H34A H 1.1168 1.4980 0.4051 0.077 Uiso 1 1 calc R . .
C35 C 0.9361(8) 1.5364(5) 0.3877(4) 0.074(2) Uani 1 1 d . . .
H35A H 0.9590 1.5945 0.3616 0.089 Uiso 1 1 calc R . .
C36 C 0.8031(7) 1.5082(5) 0.3996(4) 0.0668(19) Uani 1 1 d . . .
H36A H 0.7378 1.5462 0.3814 0.080 Uiso 1 1 calc R . .
C37 C 0.7751(6) 1.4202(4) 0.4402(3) 0.0478(14) Uani 1 1 d . . .
C38 C 0.6424(6) 1.3843(4) 0.4578(3) 0.0459(13) Uani 1 1 d . . .
C39 C 0.5314(7) 1.4334(5) 0.4402(4) 0.0657(19) Uani 1 1 d . . .
H39A H 0.5394 1.4937 0.4151 0.079 Uiso 1 1 calc R . .
C40 C 0.4122(7) 1.3949(6) 0.4590(5) 0.080(2) Uani 1 1 d . . .
H40A H 0.3384 1.4292 0.4480 0.097 Uiso 1 1 calc R . .
C41 C 0.3992(7) 1.3033(5) 0.4950(4) 0.070(2) Uani 1 1 d . . .
H41A H 0.3180 1.2747 0.5076 0.084 Uiso 1 1 calc R . .
C42 C 0.5125(6) 1.2577(5) 0.5108(3) 0.0546(16) Uani 1 1 d . . .
H42A H 0.5063 1.1971 0.5356 0.065 Uiso 1 1 calc R . .
C43 C 0.7994(7) 1.1715(5) 0.3830(3) 0.0605(17) Uani 1 1 d . . .
H43A H 0.7175 1.1994 0.3842 0.073 Uiso 1 1 calc R . .
C44 C 0.8482(9) 1.1331(5) 0.3268(3) 0.073(2) Uani 1 1 d . . .
H44A H 0.8002 1.1362 0.2904 0.087 Uiso 1 1 calc R . .
C45 C 0.9670(9) 1.0913(6) 0.3263(4) 0.079(2) Uani 1 1 d . . .
H45A H 0.9993 1.0639 0.2898 0.094 Uiso 1 1 calc R . .
C46 C 1.0400(8) 1.0889(5) 0.3790(4) 0.070(2) Uani 1 1 d . . .
H46A H 1.1224 1.0618 0.3781 0.084 Uiso 1 1 calc R . .
C47 C 0.9868(6) 1.1286(4) 0.4342(3) 0.0554(16) Uani 1 1 d . . .
C48 C 1.0546(6) 1.1277(4) 0.4937(3) 0.0488(14) Uani 1 1 d . . .
C49 C 1.1709(6) 1.0795(5) 0.5048(4) 0.067(2) Uani 1 1 d . . .
H49A H 1.2113 1.0463 0.4731 0.080 Uiso 1 1 calc R . .
C50 C 1.2244(7) 1.0820(6) 0.5632(5) 0.078(2) Uani 1 1 d . . .
H50A H 1.3024 1.0509 0.5707 0.093 Uiso 1 1 calc R . .
C51 C 1.1648(7) 1.1295(6) 0.6106(4) 0.075(2) Uani 1 1 d . . .
H51A H 1.2003 1.1305 0.6505 0.089 Uiso 1 1 calc R . .
C52 C 1.0503(6) 1.1758(5) 0.5971(4) 0.0622(18) Uani 1 1 d . . .
H52A H 1.0089 1.2083 0.6289 0.075 Uiso 1 1 calc R . .
O1 O 0.6552(4) 0.8301(3) 0.91111(18) 0.0463(10) Uani 1 1 d . . .
O2 O 0.5931(4) 0.8693(3) 0.7876(2) 0.0586(12) Uani 1 1 d . . .
H2A H 0.6061 0.9092 0.7532 0.088 Uiso 1 1 calc R . .
O3 O 0.7995(4) 0.9677(3) 0.81310(19) 0.0443(9) Uani 1 1 d . . .
O4 O 1.0735(5) 0.7008(4) 0.9287(3) 0.0751(15) Uani 1 1 d . . .
O5 O 1.1301(4) 0.8425(3) 0.8477(2) 0.0611(12) Uani 1 1 d . . .
O6 O 0.9264(3) 0.8307(3) 0.91982(18) 0.0437(9) Uani 1 1 d . . .
O7 O 0.6015(5) 0.9833(3) 0.6791(2) 0.0650(13) Uani 1 1 d . . .
O8 O 0.7125(4) 1.1119(3) 0.57625(19) 0.0500(10) Uani 1 1 d . . .
O9 O 0.8071(4) 1.0852(3) 0.7012(2) 0.0515(10) Uani 1 1 d . . .
H9A H 0.7965 1.0459 0.7361 0.077 Uiso 1 1 calc R . .
O10 O 0.6693(5) 1.4159(3) 0.6187(3) 0.0855(18) Uani 1 1 d . . .
O11 O 0.7742(5) 1.3450(4) 0.7166(2) 0.0773(16) Uani 1 1 d . . .
O12 O 0.7900(4) 1.2745(3) 0.61819(19) 0.0472(9) Uani 1 1 d . . .
O1W O 1.0485(6) 1.0370(4) 0.8303(3) 0.0957(19) Uani 1 1 d . . .
H1WA H 1.1078 1.0086 0.8092 0.144 Uiso 1 1 d R . .
H1WB H 0.9741 1.0167 0.8256 0.144 Uiso 1 1 d R . .
O2W O 0.3792(6) 0.7501(6) 0.8186(5) 0.146(3) Uani 1 1 d . . .
H2WA H 0.4447 0.7866 0.8088 0.219 Uiso 1 1 d R . .
H2WB H 0.3418 0.7540 0.8577 0.219 Uiso 1 1 d R . .
O3W O 0.5474(10) 0.8560(7) 0.6073(4) 0.160(4) Uani 1 1 d . . .
H3WA H 0.5661 0.8960 0.6302 0.240 Uiso 1 1 d R . .
H3WB H 0.4960 0.8803 0.5791 0.240 Uiso 1 1 d R . .
O4W O 0.4550(11) 0.6959(7) 0.6924(5) 0.172(4) Uani 1 1 d . . .
H4WA H 0.3876 0.7070 0.7181 0.259 Uiso 1 1 d R . .
H4WB H 0.4811 0.7462 0.6660 0.259 Uiso 1 1 d R . .
O5W O 0.5362(11) 1.0220(11) 0.5114(9) 0.112(5) Uani 0.50 1 d P . .
O6W O 0.6134(17) 0.5251(10) 0.7483(11) 0.176(9) Uani 0.50 1 d P . .
H6WB H 0.5696 0.5726 0.7328 0.264 Uiso 0.50 1 d PR . .
H6WA H 0.5625 0.4846 0.7737 0.264 Uiso 0.50 1 d PR . .
O7W O 0.4238(16) 0.5295(12) 0.8482(7) 0.131(6) Uani 0.50 1 d P . .
O8W O 0.2818(16) 0.5191(13) 0.7456(10) 0.162(8) Uani 0.50 1 d P . .
H8WA H 0.3255 0.5220 0.7782 0.243 Uiso 0.50 1 d PR . .
H8WB H 0.3195 0.5515 0.7094 0.243 Uiso 0.50 1 d PR . .
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'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 '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
O1 Zn1 N2 94.55(18) . . ?
O1 Zn1 N4 93.1(2) . . ?
N2 Zn1 N4 170.74(18) . . ?
O1 Zn1 N1 94.76(16) . . ?
N2 Zn1 N1 76.91(18) . . ?
N4 Zn1 N1 97.22(19) . . ?
O1 Zn1 N3 165.97(19) . . ?
N2 Zn1 N3 97.63(19) . . ?
N4 Zn1 N3 75.5(2) . . ?
N1 Zn1 N3 94.77(17) . . ?
O1 Zn1 O6 83.11(14) . . ?
N2 Zn1 O6 90.10(16) . . ?
N4 Zn1 O6 96.05(17) . . ?
N1 Zn1 O6 166.66(17) . . ?
N3 Zn1 O6 89.90(15) . . ?
O8 Zn2 N6 94.56(17) . . ?
O8 Zn2 N8 94.25(18) . . ?
N6 Zn2 N8 170.88(17) . . ?
O8 Zn2 N7 95.73(18) . . ?
N6 Zn2 N7 100.0(2) . . ?
N8 Zn2 N7 76.7(2) . . ?
O8 Zn2 O12 84.92(16) . . ?
N6 Zn2 O12 94.67(17) . . ?
N8 Zn2 O12 88.43(18) . . ?
N7 Zn2 O12 165.16(18) . . ?
O8 Zn2 N5 169.23(18) . . ?
N6 Zn2 N5 75.48(18) . . ?
N8 Zn2 N5 95.88(18) . . ?
N7 Zn2 N5 90.13(18) . . ?
O12 Zn2 N5 91.73(17) . . ?
O1 As1 O3 118.0(2) . . ?
O1 As1 O2 101.0(2) . . ?
O3 As1 O2 107.89(19) . . ?
O1 As1 C1 112.9(2) . . ?
O3 As1 C1 111.9(2) . . ?
O2 As1 C1 103.3(3) . . ?
O8 As2 O7 107.7(2) . . ?
O8 As2 O9 111.5(2) . . ?
O7 As2 O9 108.8(2) . . ?
O8 As2 C7 114.4(2) . . ?
O7 As2 C7 105.8(3) . . ?
O9 As2 C7 108.4(2) . . ?
O4 S1 O5 114.3(3) . . ?
O4 S1 O6 112.3(3) . . ?
O5 S1 O6 111.9(3) . . ?
O4 S1 C2 106.7(3) . . ?
O5 S1 C2 104.5(3) . . ?
O6 S1 C2 106.2(3) . . ?
O11 S2 O10 115.6(4) . . ?
O11 S2 O12 112.4(3) . . ?
O10 S2 O12 111.0(3) . . ?
O11 S2 C8 106.3(3) . . ?
O10 S2 C8 104.2(3) . . ?
O12 S2 C8 106.5(3) . . ?
C17 N1 C13 119.4(5) . . ?
C17 N1 Zn1 114.9(3) . . ?
C13 N1 Zn1 125.7(4) . . ?
C22 N2 C18 119.0(5) . . ?
C22 N2 Zn1 125.1(4) . . ?
C18 N2 Zn1 115.3(4) . . ?
C27 N3 C23 118.8(6) . . ?
C27 N3 Zn1 116.4(5) . . ?
C23 N3 Zn1 124.8(4) . . ?
C32 N4 C28 119.7(6) . . ?
C32 N4 Zn1 124.2(4) . . ?
C28 N4 Zn1 116.0(5) . . ?
C33 N5 C37 120.6(5) . . ?
C33 N5 Zn2 124.8(4) . . ?
C37 N5 Zn2 114.2(4) . . ?
C42 N6 C38 119.5(5) . . ?
C42 N6 Zn2 123.2(4) . . ?
C38 N6 Zn2 117.1(4) . . ?
C43 N7 C47 120.1(6) . . ?
C43 N7 Zn2 124.3(5) . . ?
C47 N7 Zn2 115.6(4) . . ?
C52 N8 C48 119.1(6) . . ?
C52 N8 Zn2 125.0(4) . . ?
C48 N8 Zn2 115.0(4) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 As1 115.8(6) . . ?
C2 C1 As1 125.1(5) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 S1 114.7(5) . . ?
C1 C2 S1 124.7(4) . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 120.9(8) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C12 C7 C8 119.0(6) . . ?
C12 C7 As2 114.0(5) . . ?
C8 C7 As2 127.0(4) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 S2 115.6(5) . . ?
C7 C8 S2 125.0(4) . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9B 119.8 . . ?
C8 C9 H9B 119.8 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 120.5(7) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
N1 C13 C14 123.1(7) . . ?
N1 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.2 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
N1 C17 C16 120.9(5) . . ?
N1 C17 C18 117.0(5) . . ?
C16 C17 C18 122.2(6) . . ?
N2 C18 C19 121.4(5) . . ?
N2 C18 C17 115.3(5) . . ?
C19 C18 C17 123.3(5) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N2 C22 C21 121.8(6) . . ?
N2 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
N3 C23 C24 122.7(7) . . ?
N3 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
C25 C24 C23 117.9(8) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
C26 C25 C24 121.0(7) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 118.3(8) . . ?
C25 C26 H26A 120.9 . . ?
C27 C26 H26A 120.9 . . ?
N3 C27 C26 121.3(7) . . ?
N3 C27 C28 116.5(5) . . ?
C26 C27 C28 122.3(7) . . ?
C29 C28 N4 120.0(8) . . ?
C29 C28 C27 124.6(7) . . ?
N4 C28 C27 115.4(6) . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 120.3(8) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C32 C31 C30 116.2(9) . . ?
C32 C31 H31A 121.9 . . ?
C30 C31 H31A 121.9 . . ?
N4 C32 C31 123.4(7) . . ?
N4 C32 H32A 118.3 . . ?
C31 C32 H32A 118.3 . . ?
N5 C33 C34 122.4(6) . . ?
N5 C33 H33A 118.8 . . ?
C34 C33 H33A 118.8 . . ?
C35 C34 C33 118.7(6) . . ?
C35 C34 H34A 120.7 . . ?
C33 C34 H34A 120.7 . . ?
C34 C35 C36 120.9(6) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 116.6(7) . . ?
C37 C36 H36A 121.7 . . ?
C35 C36 H36A 121.7 . . ?
N5 C37 C36 120.8(6) . . ?
N5 C37 C38 117.1(5) . . ?
C36 C37 C38 122.1(6) . . ?
N6 C38 C39 119.5(6) . . ?
N6 C38 C37 115.7(5) . . ?
C39 C38 C37 124.8(5) . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 120.1(7) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 116.7(6) . . ?
C42 C41 H41A 121.7 . . ?
C40 C41 H41A 121.7 . . ?
N6 C42 C41 123.4(6) . . ?
N6 C42 H42A 118.3 . . ?
C41 C42 H42A 118.3 . . ?
N7 C43 C44 121.2(7) . . ?
N7 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 118.8(8) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 120.9(7) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C45 C46 C47 118.1(7) . . ?
C45 C46 H46A 120.9 . . ?
C47 C46 H46A 120.9 . . ?
N7 C47 C46 120.9(7) . . ?
N7 C47 C48 116.4(6) . . ?
C46 C47 C48 122.7(7) . . ?
N8 C48 C49 120.2(7) . . ?
N8 C48 C47 115.9(5) . . ?
C49 C48 C47 123.9(6) . . ?
C50 C49 C48 118.9(7) . . ?
C50 C49 H49A 120.6 . . ?
C48 C49 H49A 120.6 . . ?
C51 C50 C49 121.0(7) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C50 C51 C52 117.7(8) . . ?
C50 C51 H51A 121.2 . . ?
C52 C51 H51A 121.2 . . ?
N8 C52 C51 123.0(7) . . ?
N8 C52 H52A 118.5 . . ?
C51 C52 H52A 118.5 . . ?
As1 O1 Zn1 126.5(2) . . ?
As1 O2 H2A 109.5 . . ?
S1 O6 Zn1 137.1(2) . . ?
As2 O8 Zn2 126.3(2) . . ?
As2 O9 H9A 109.5 . . ?
S2 O12 Zn2 143.2(3) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H6WB O6W H6WA 109.5 . . ?
H8WA O8W H8WB 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 O1 1.991(4) . ?
Zn1 N2 2.143(5) . ?
Zn1 N4 2.153(5) . ?
Zn1 N1 2.156(4) . ?
Zn1 N3 2.168(5) . ?
Zn1 O6 2.257(4) . ?
Zn2 O8 2.021(4) . ?
Zn2 N6 2.135(5) . ?
Zn2 N8 2.141(5) . ?
Zn2 N7 2.142(5) . ?
Zn2 O12 2.160(4) . ?
Zn2 N5 2.203(5) . ?
As1 O1 1.660(4) . ?
As1 O3 1.662(4) . ?
As1 O2 1.729(4) . ?
As1 C1 1.945(6) . ?
As2 O8 1.662(4) . ?
As2 O7 1.667(4) . ?
As2 O9 1.703(4) . ?
As2 C7 1.942(6) . ?
S1 O4 1.433(5) . ?
S1 O5 1.447(4) . ?
S1 O6 1.453(4) . ?
S1 C2 1.791(7) . ?
S2 O11 1.428(5) . ?
S2 O10 1.437(5) . ?
S2 O12 1.459(4) . ?
S2 C8 1.784(6) . ?
N1 C17 1.329(7) . ?
N1 C13 1.337(7) . ?
N2 C22 1.324(7) . ?
N2 C18 1.350(7) . ?
N3 C27 1.323(8) . ?
N3 C23 1.349(8) . ?
N4 C32 1.315(9) . ?
N4 C28 1.361(8) . ?
N5 C33 1.323(7) . ?
N5 C37 1.342(8) . ?
N6 C42 1.333(7) . ?
N6 C38 1.348(7) . ?
N7 C43 1.337(9) . ?
N7 C47 1.345(8) . ?
N8 C52 1.337(8) . ?
N8 C48 1.362(8) . ?
C1 C6 1.370(9) . ?
C1 C2 1.388(9) . ?
C2 C3 1.387(9) . ?
C3 C4 1.386(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.391(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.391(8) . ?
C9 C10 1.382(9) . ?
C9 H9B 0.9300 . ?
C10 C11 1.365(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.492(8) . ?
C18 C19 1.374(8) . ?
C19 C20 1.369(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.364(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.375(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.363(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.358(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.422(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.472(11) . ?
C28 C29 1.361(10) . ?
C29 C30 1.355(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.401(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.379(10) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.347(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.421(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.404(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.455(8) . ?
C38 C39 1.387(9) . ?
C39 C40 1.345(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.396(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.375(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.400(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.358(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.375(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.405(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.463(10) . ?
C48 C49 1.399(9) . ?
C49 C50 1.372(11) . ?
C49 H49A 0.9300 . ?
C50 C51 1.368(12) . ?
C50 H50A 0.9300 . ?
C51 C52 1.380(10) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
O2 H2A 0.8200 . ?
O9 H9A 0.8200 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8501 . ?
O5W O5W 1.18(2) 2_676 ?
O6W H6WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O7 0.82 1.68 2.492(6) 167.6 .
O9 H9A O3 0.82 1.76 2.569(5) 170.5 .
O1W H1WA O5 0.85 2.42 2.911(8) 117.8 .
O1W H1WB O3 0.85 2.01 2.863(7) 178.9 .
O2W H2WA O2 0.85 1.93 2.775(8) 179.4 .
O2W H2WB O5 0.85 2.53 2.928(8) 110.1 1_455
O3W H3WA O7 0.85 1.82 2.668(9) 178.3 .
O3W H3WB O5W 0.85 2.27 2.82(2) 122.1 .
O4W H4WA O2W 0.85 2.23 2.836(12) 127.8 .
O4W H4WB O3W 0.85 1.89 2.742(13) 177.3 .
O6W H6WA O7W 0.85 2.14 2.65(2) 118.5 .
O8W H8WA O7W 0.85 1.86 2.71(2) 178.9 .
