#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205343.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_7205343
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            'C18 H15 As N2 O7 S Zn'
_chemical_formula_weight         543.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 94.225(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.648(6)
_cell_length_b                   8.181(4)
_cell_length_c                   37.325(17)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      3.0356
_cell_volume                     3852(3)
_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 14.6306
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Mercury70 (2x2 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  0.1387
_diffrn_reflns_av_sigmaI/netI    0.1628
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            27305
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.0274
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     shelxtl
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                5148
_reflns_number_total             8644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00375A.TXT
_cod_data_source_block           12
_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      P2(1)/c
_cod_database_code               7205343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.87784(5) 0.63335(9) 0.04466(2) 0.0297(2) Uani 1 1 d . . .
Zn2 Zn 0.48479(5) 0.11629(9) 0.19275(2) 0.02737(19) Uani 1 1 d . . .
As1 As 1.00604(5) 0.71420(8) -0.030801(18) 0.02716(17) Uani 1 1 d . . .
As2 As 0.41372(4) 0.47691(7) 0.227880(18) 0.02445(17) Uani 1 1 d . . .
S2 S 0.26623(11) 0.11835(19) 0.22943(5) 0.0291(4) Uani 1 1 d . . .
S1 S 0.74139(13) 0.8196(2) -0.01939(5) 0.0392(4) Uani 1 1 d . . .
N1 N 0.9554(4) 0.7683(6) 0.08724(14) 0.0317(13) Uani 1 1 d . . .
N2 N 0.7623(4) 0.6255(6) 0.08438(15) 0.0327(13) Uani 1 1 d . . .
N3 N 0.4638(4) -0.0117(6) 0.14438(14) 0.0309(13) Uani 1 1 d . . .
N4 N 0.6315(4) 0.1762(6) 0.16774(15) 0.0318(13) Uani 1 1 d . . .
C14 C 1.0916(6) 0.9304(9) 0.1176(2) 0.047(2) Uani 1 1 d . . .
H14A H 1.1578 0.9793 0.1170 0.057 Uiso 1 1 calc R . .
C15 C 1.0377(6) 0.9465(9) 0.1470(2) 0.050(2) Uani 1 1 d . . .
H15A H 1.0659 1.0064 0.1666 0.060 Uiso 1 1 calc R . .
C16 C 0.9367(6) 0.8706(8) 0.1479(2) 0.0396(17) Uani 1 1 d . . .
C17 C 0.8714(7) 0.8813(9) 0.1777(2) 0.053(2) Uani 1 1 d . . .
H17A H 0.8952 0.9390 0.1982 0.063 Uiso 1 1 calc R . .
C18 C 0.7758(6) 0.8078(9) 0.1761(2) 0.048(2) Uani 1 1 d . . .
H18A H 0.7350 0.8172 0.1957 0.058 Uiso 1 1 calc R . .
C19 C 0.7335(6) 0.7154(8) 0.1454(2) 0.0390(17) Uani 1 1 d . . .
C20 C 0.6353(6) 0.6329(9) 0.1426(2) 0.048(2) Uani 1 1 d . . .
H20A H 0.5923 0.6341 0.1618 0.058 Uiso 1 1 calc R . .
C21 C 0.6035(5) 0.5518(8) 0.1120(2) 0.047(2) Uani 1 1 d . . .
H21A H 0.5394 0.4957 0.1102 0.056 Uiso 1 1 calc R . .
C22 C 0.6679(5) 0.5530(9) 0.0830(2) 0.0436(19) Uani 1 1 d . . .
H22A H 0.6435 0.5008 0.0619 0.052 Uiso 1 1 calc R . .
C23 C 0.7941(5) 0.7048(7) 0.11513(18) 0.0288(14) Uani 1 1 d . . .
C24 C 0.8981(5) 0.7825(8) 0.11680(17) 0.0319(15) Uani 1 1 d . . .
C13 C 1.0494(5) 0.8407(8) 0.08750(19) 0.0379(17) Uani 1 1 d . . .
H13A H 1.0885 0.8320 0.0674 0.046 Uiso 1 1 calc R . .
C6 C 0.9047(5) 0.6109(8) -0.09721(19) 0.0403(17) Uani 1 1 d . . .
H6A H 0.9739 0.5811 -0.1010 0.048 Uiso 1 1 calc R . .
C1 C 0.8823(5) 0.6806(8) -0.06439(17) 0.0307(15) Uani 1 1 d . . .
C5 C 0.8250(6) 0.5859(9) -0.1240(2) 0.049(2) Uani 1 1 d . . .
H5A H 0.8408 0.5348 -0.1453 0.059 Uiso 1 1 calc R . .
C4 C 0.7233(6) 0.6351(9) -0.1199(2) 0.050(2) Uani 1 1 d . . .
H4A H 0.6708 0.6213 -0.1384 0.060 Uiso 1 1 calc R . .
C3 C 0.6995(5) 0.7060(9) -0.0876(2) 0.047(2) Uani 1 1 d . . .
H3A H 0.6303 0.7385 -0.0845 0.056 Uiso 1 1 calc R . .
C2 C 0.7782(5) 0.7291(8) -0.05971(17) 0.0308(15) Uani 1 1 d . . .
C7 C 0.2603(4) 0.4623(7) 0.22355(16) 0.0259(14) Uani 1 1 d . . .
C12 C 0.2066(5) 0.6109(8) 0.22119(18) 0.0346(16) Uani 1 1 d . . .
H12A H 0.2442 0.7083 0.2202 0.042 Uiso 1 1 calc R . .
C11 C 0.0961(5) 0.6130(9) 0.2203(2) 0.0419(18) Uani 1 1 d . . .
H11A H 0.0609 0.7129 0.2193 0.050 Uiso 1 1 calc R . .
C10 C 0.0384(5) 0.4716(9) 0.22085(18) 0.0423(19) Uani 1 1 d . . .
H10A H -0.0353 0.4753 0.2202 0.051 Uiso 1 1 calc R . .
C9 C 0.0918(4) 0.3209(8) 0.22244(19) 0.0374(17) Uani 1 1 d . . .
H9A H 0.0529 0.2244 0.2226 0.045 Uiso 1 1 calc R . .
C8 C 0.2023(4) 0.3134(7) 0.22385(16) 0.0237(13) Uani 1 1 d . . .
C26 C 0.8001(5) 0.2966(8) 0.1595(2) 0.048(2) Uani 1 1 d . . .
H26A H 0.8579 0.3556 0.1693 0.057 Uiso 1 1 calc R . .
C27 C 0.7996(5) 0.2409(9) 0.1250(2) 0.047(2) Uani 1 1 d . . .
H27A H 0.8560 0.2638 0.1111 0.057 Uiso 1 1 calc R . .
C28 C 0.7124(5) 0.1479(8) 0.1106(2) 0.0372(17) Uani 1 1 d . . .
C29 C 0.7016(6) 0.0821(10) 0.0750(2) 0.052(2) Uani 1 1 d . . .
H29A H 0.7553 0.1007 0.0598 0.063 Uiso 1 1 calc R . .
C30 C 0.6166(6) -0.0057(10) 0.0628(2) 0.055(2) Uani 1 1 d . . .
H30A H 0.6110 -0.0415 0.0391 0.066 Uiso 1 1 calc R . .
C31 C 0.5339(5) -0.0452(8) 0.08609(19) 0.0382(17) Uani 1 1 d . . .
C32 C 0.4460(6) -0.1474(9) 0.0752(2) 0.0450(19) Uani 1 1 d . . .
H32A H 0.4388 -0.1916 0.0522 0.054 Uiso 1 1 calc R . .
C33 C 0.3729(6) -0.1785(9) 0.0994(2) 0.047(2) Uani 1 1 d . . .
H33A H 0.3152 -0.2453 0.0927 0.057 Uiso 1 1 calc R . .
C34 C 0.3829(5) -0.1120(8) 0.13392(19) 0.0386(17) Uani 1 1 d . . .
H34A H 0.3326 -0.1374 0.1500 0.046 Uiso 1 1 calc R . .
C35 C 0.5403(5) 0.0157(8) 0.12095(18) 0.0308(15) Uani 1 1 d . . .
C36 C 0.6299(5) 0.1168(7) 0.13339(18) 0.0282(15) Uani 1 1 d . . .
C25 C 0.7136(5) 0.2653(8) 0.1803(2) 0.0403(17) Uani 1 1 d . . .
H25A H 0.7142 0.3083 0.2034 0.048 Uiso 1 1 calc R . .
O1 O 1.1053(3) 0.6066(5) -0.04619(12) 0.0334(11) Uani 1 1 d . . .
O2 O 1.0393(3) 0.9157(5) -0.03911(12) 0.0386(12) Uani 1 1 d . . .
H2A H 1.0824 0.9480 -0.0232 0.058 Uiso 1 1 calc R . .
O3 O 0.9929(3) 0.6899(5) 0.01255(12) 0.0363(11) Uani 1 1 d . . .
O4 O 0.7555(3) 0.6893(6) 0.00771(13) 0.0487(14) Uani 1 1 d . . .
O5 O 0.6309(3) 0.8665(6) -0.02517(14) 0.0548(15) Uani 1 1 d . . .
O6 O 0.8131(4) 0.9554(6) -0.01222(14) 0.0571(15) Uani 1 1 d . . .
O7 O 0.3476(3) 0.1410(5) 0.25881(12) 0.0370(11) Uani 1 1 d . . .
O8 O 0.3125(3) 0.0863(5) 0.19513(12) 0.0367(11) Uani 1 1 d . . .
O9 O 0.1831(3) 0.0031(5) 0.23591(14) 0.0466(14) Uani 1 1 d . . .
O10 O 0.4579(3) 0.4610(5) 0.27115(11) 0.0307(10) Uani 1 1 d . . .
O11 O 0.4726(3) 0.3516(5) 0.20013(13) 0.0373(12) Uani 1 1 d . . .
O12 O 0.4267(3) 0.6738(5) 0.21142(13) 0.0378(12) Uani 1 1 d . . .
H12 H 0.4879 0.7053 0.2158 0.057 Uiso 1 1 calc R . .
O1W O 0.2720(8) 0.6898(11) 0.0210(3) 0.183(4) Uiso 1 1 d . . .
H1WA H 0.2186 0.7431 0.0122 0.275 Uiso 1 1 d R . .
H1WB H 0.2541 0.5911 0.0244 0.275 Uiso 1 1 d R . .
O2W O 0.4617(7) 0.6387(10) -0.0122(2) 0.160(4) Uiso 1 1 d . . .
H2WA H 0.5122 0.7036 -0.0160 0.240 Uiso 1 1 d R . .
H2WB H 0.4028 0.6866 -0.0172 0.240 Uiso 1 1 d 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'
As As 0.0499 2.0058 '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'
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 O3 99.52(17) 3_765 . ?
O1 Zn1 O4 108.43(19) 3_765 . ?
O3 Zn1 O4 95.25(19) . . ?
O1 Zn1 N1 117.00(19) 3_765 . ?
O3 Zn1 N1 90.69(19) . . ?
O4 Zn1 N1 132.4(2) . . ?
O1 Zn1 N2 91.58(18) 3_765 . ?
O3 Zn1 N2 167.15(19) . . ?
O4 Zn1 N2 87.3(2) . . ?
N1 Zn1 N2 78.4(2) . . ?
O10 Zn2 O11 124.99(19) 2_645 . ?
O10 Zn2 N3 106.70(19) 2_645 . ?
O11 Zn2 N3 127.6(2) . . ?
O10 Zn2 N4 98.99(19) 2_645 . ?
O11 Zn2 N4 85.28(18) . . ?
N3 Zn2 N4 78.5(2) . . ?
O10 Zn2 O8 102.60(17) 2_645 . ?
O11 Zn2 O8 90.89(16) . . ?
N3 Zn2 O8 85.18(18) . . ?
N4 Zn2 O8 155.95(19) . . ?
O3 As1 O1 114.0(2) . . ?
O3 As1 O2 109.4(2) . . ?
O1 As1 O2 104.0(2) . . ?
O3 As1 C1 118.6(2) . . ?
O1 As1 C1 107.0(2) . . ?
O2 As1 C1 102.3(2) . . ?
O11 As2 O10 114.7(2) . . ?
O11 As2 O12 107.0(2) . . ?
O10 As2 O12 112.3(2) . . ?
O11 As2 C7 113.6(2) . . ?
O10 As2 C7 109.6(2) . . ?
O12 As2 C7 98.5(2) . . ?
O9 S2 O7 116.0(3) . . ?
O9 S2 O8 111.8(3) . . ?
O7 S2 O8 111.9(3) . . ?
O9 S2 C8 105.8(3) . . ?
O7 S2 C8 105.1(3) . . ?
O8 S2 C8 105.2(3) . . ?
O5 S1 O6 114.1(3) . . ?
O5 S1 O4 111.1(3) . . ?
O6 S1 O4 112.8(3) . . ?
O5 S1 C2 107.2(3) . . ?
O6 S1 C2 106.1(3) . . ?
O4 S1 C2 104.8(3) . . ?
C13 N1 C24 118.9(6) . . ?
C13 N1 Zn1 127.1(5) . . ?
C24 N1 Zn1 114.0(4) . . ?
C22 N2 C23 117.1(6) . . ?
C22 N2 Zn1 129.7(5) . . ?
C23 N2 Zn1 113.2(4) . . ?
C34 N3 C35 118.2(6) . . ?
C34 N3 Zn2 127.0(5) . . ?
C35 N3 Zn2 114.8(4) . . ?
C25 N4 C36 118.9(6) . . ?
C25 N4 Zn2 129.6(5) . . ?
C36 N4 Zn2 111.4(4) . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 119.1(7) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C24 117.3(7) . . ?
C15 C16 C17 124.0(7) . . ?
C24 C16 C17 118.8(7) . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 123.3(7) . . ?
C17 C18 H18A 118.4 . . ?
C19 C18 H18A 118.4 . . ?
C20 C19 C23 116.0(7) . . ?
C20 C19 C18 125.6(7) . . ?
C23 C19 C18 118.4(7) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N2 C22 C21 123.0(7) . . ?
N2 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N2 C23 C19 124.2(6) . . ?
N2 C23 C24 117.1(6) . . ?
C19 C23 C24 118.7(6) . . ?
N1 C24 C16 122.1(6) . . ?
N1 C24 C23 117.2(6) . . ?
C16 C24 C23 120.7(6) . . ?
N1 C13 C14 121.5(7) . . ?
N1 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C5 C6 C1 120.7(7) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C2 C1 C6 118.6(6) . . ?
C2 C1 As1 126.7(5) . . ?
C6 C1 As1 114.6(5) . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 S1 122.3(5) . . ?
C3 C2 S1 118.2(5) . . ?
C12 C7 C8 120.0(5) . . ?
C12 C7 As2 115.6(4) . . ?
C8 C7 As2 124.4(4) . . ?
C7 C12 C11 119.7(6) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 S2 119.0(5) . . ?
C7 C8 S2 122.3(4) . . ?
C27 C26 C25 120.6(7) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 119.1(7) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C27 C28 C36 117.3(7) . . ?
C27 C28 C29 125.0(7) . . ?
C36 C28 C29 117.7(7) . . ?
C30 C29 C28 122.4(7) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C29 C30 C31 120.8(8) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C35 C31 C32 117.9(6) . . ?
C35 C31 C30 119.2(7) . . ?
C32 C31 C30 122.9(7) . . ?
C33 C32 C31 118.3(7) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
C32 C33 C34 121.2(7) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
N3 C34 C33 121.4(7) . . ?
N3 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
N3 C35 C31 122.9(6) . . ?
N3 C35 C36 117.4(6) . . ?
C31 C35 C36 119.7(6) . . ?
N4 C36 C28 122.5(6) . . ?
N4 C36 C35 117.3(6) . . ?
C28 C36 C35 120.1(7) . . ?
N4 C25 C26 121.6(7) . . ?
N4 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
As1 O1 Zn1 126.6(2) . 3_765 ?
As1 O2 H2A 109.5 . . ?
As1 O3 Zn1 138.0(2) . . ?
S1 O4 Zn1 132.2(3) . . ?
S2 O8 Zn2 118.3(2) . . ?
As2 O10 Zn2 134.1(2) . 2_655 ?
As2 O11 Zn2 137.4(3) . . ?
As2 O12 H12 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 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 1.974(4) 3_765 ?
Zn1 O3 2.006(4) . ?
Zn1 O4 2.048(4) . ?
Zn1 N1 2.116(5) . ?
Zn1 N2 2.158(6) . ?
Zn2 O10 1.953(4) 2_645 ?
Zn2 O11 1.952(4) . ?
Zn2 N3 2.087(5) . ?
Zn2 N4 2.193(5) . ?
Zn2 O8 2.201(4) . ?
As1 O3 1.651(5) . ?
As1 O1 1.670(4) . ?
As1 O2 1.735(4) . ?
As1 C1 1.952(6) . ?
As2 O11 1.671(4) . ?
As2 O10 1.675(4) . ?
As2 O12 1.736(4) . ?
As2 C7 1.939(5) . ?
S2 O9 1.446(4) . ?
S2 O7 1.459(4) . ?
S2 O8 1.470(5) . ?
S2 C8 1.794(6) . ?
S1 O5 1.450(4) . ?
S1 O6 1.447(5) . ?
S1 O4 1.471(5) . ?
S1 C2 1.770(7) . ?
N1 C13 1.328(7) . ?
N1 C24 1.368(8) . ?
N2 C22 1.331(8) . ?
N2 C23 1.354(8) . ?
N3 C34 1.347(8) . ?
N3 C35 1.370(8) . ?
N4 C25 1.326(8) . ?
N4 C36 1.370(8) . ?
C14 C15 1.343(10) . ?
C14 C13 1.413(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.422(10) . ?
C15 H15A 0.9300 . ?
C16 C24 1.421(9) . ?
C16 C17 1.436(10) . ?
C17 C18 1.348(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.441(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.411(9) . ?
C19 C23 1.413(9) . ?
C20 C21 1.357(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(10) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.459(9) . ?
C13 H13A 0.9300 . ?
C6 C5 1.383(8) . ?
C6 C1 1.399(9) . ?
C6 H6A 0.9300 . ?
C1 C2 1.398(8) . ?
C5 C4 1.367(10) . ?
C5 H5A 0.9300 . ?
C4 C3 1.389(10) . ?
C4 H4A 0.9300 . ?
C3 C2 1.399(8) . ?
C3 H3A 0.9300 . ?
C7 C12 1.392(8) . ?
C7 C8 1.423(8) . ?
C12 C11 1.395(8) . ?
C12 H12A 0.9300 . ?
C11 C10 1.370(9) . ?
C11 H11A 0.9300 . ?
C10 C9 1.405(8) . ?
C10 H10A 0.9300 . ?
C9 C8 1.396(7) . ?
C9 H9A 0.9300 . ?
C26 C27 1.365(10) . ?
C26 C25 1.411(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.413(9) . ?
C27 H27A 0.9300 . ?
C28 C36 1.417(9) . ?
C28 C29 1.431(10) . ?
C29 C30 1.344(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.446(10) . ?
C30 H30A 0.9300 . ?
C31 C35 1.390(9) . ?
C31 C32 1.425(9) . ?
C32 C33 1.363(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.397(9) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.451(8) . ?
C25 H25A 0.9300 . ?
O1 Zn1 1.974(4) 3_765 ?
O2 H2A 0.8200 . ?
O10 Zn2 1.953(4) 2_655 ?
O12 H12 0.8200 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 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 O6 0.82 1.96 2.782(6) 174.5 3_775
O12 H12 O10 0.82 2.24 2.816(6) 127.2 2_655
O12 H12 O7 0.82 2.28 2.998(6) 145.9 2_655
O2W H2WA O5 0.85 2.06 2.905(10) 178.1 .
O2W H2WB O1W 0.85 2.26 2.813(14) 122.4 .
